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Dr. Gopi Mohan C.

Professor, Amrita School of Nanosciences and Molecular Medicine, Kochi

Qualification: Ph.D
cgmohan@aims.amrita.edu
Research Interest: Computational Biology & Structural Bioinformatics, Nanoinformatics, Protein Crystallography, Structure-Based Drug Design

Bio

Dr. Gopi Mohan C. is a Professor at Bioinformatics & Computational Biology Group, Amrita Center for Nanosciences and Molecular Medicine. He had graduated with Ph.D. from Banaras Hindu University, Varanasi, following which, had gained experience as Post-doctoral fellow from the Molecular Biophysics Unit at the Indian Institute of Science, Bangalore, and as Research Officer from the Department of Biology and Biochemistry, University of Bath, United Kingdom. Further, he had worked as an Associate Researcher of CNRS in Laboratoire de Cristallographie, and Modelisation des Materiaux Mineraux et Biologiques, University Henri Poincare, Nancy, France.

Dr. Gopi Mohan has experience being a faculty at the National Institute of Pharmaceutical Education & Research (NIPER), Mohali, Punjab, from 2005 and serving there for six and half years. During his stay at NIPER, he has been instrumental in setting up different laboratories in the Pharmacoinformatics discipline. He was a recipient of Indo-Finland grant for computational biology, relating to drug development, and had visited University of Helsinki and University of Turku, to complete this collaborative bilateral program, successfully.

Dr. Gopi Mohan has supervised many Ph.D. and postgraduate students, and completed many research and industrial consultancy projects. He has published more than 70 research papers in refereed journals and is also an active reviewer of different international/national research journals, thesis and grants. Research interests of Dr. Gopi Mohan encompass Computational Biology & Structural Bioinformatics, Structure- Based Drug Design, Protein crystallography, and Nanoinformatics. Dr. Gopi Mohan is cited as an internationally recognized expert in the field of Structural Bioinformatics & Chemoinformatics by Synergix Ltd. United Kingdom.

 

Publications

Journal Article

Year : 2021

Predicting the Molecular Mechanism of EGFR Domain II Dimer Binding Interface by Machine Learning to Identify Potent Small Molecule Inhibitor for Treatment of Cancer.

Cite this Research Publication : A. Mohanan, Melge, A. R., and Dr. Gopi Mohan C., “Predicting the Molecular Mechanism of EGFR Domain II Dimer Binding Interface by Machine Learning to Identify Potent Small Molecule Inhibitor for Treatment of Cancer.”, J Pharm Sci, vol. 110, no. 2, pp. 727-737, 2021.

Publisher : J Pharm Sci,

Year : 2021

Synthesis, Molecular Docking and Preliminary Antileukemic Activity of 4-Methoxybenzyl Derivatives Bearing Imidazo[2,1-b][1,3,4]thiadiazole.

Cite this Research Publication : B. Choodamani, Karla G Cano Hernandez, Sujeet Kumar, Ann Maria Tony, Austre Y Schiaffi Bustamante, Renato J Aguilera, Dominique Schols, Dr. Gopi Mohan C., and Subhas S. Karki, “Synthesis, Molecular Docking and Preliminary Antileukemic Activity of 4-Methoxybenzyl Derivatives Bearing Imidazo[2,1-b][1,3,4]thiadiazole.”, Chemistry and Biodiversity, vol. 18, no. 2, p. e2000800, 2021.

Publisher : Chemistry and Biodiversity

Year : 2021

Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease.

Cite this Research Publication : Ganesan Dhamodharan and Dr. Gopi Mohan C., “Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer's disease.”, Molecular Diversity (Article in Press), 2021.

Publisher : Molecular Diversity

Year : 2021

A phytochemical-based medication search for the SARS-CoV-2 infection by molecular docking models towards spike glycoproteins and main proteases

Cite this Research Publication : Anju Choorakott Pushkaran, Prajeesh Nath EN, Ram Manohar P., Anu R. Melge, and Dr. Gopi Mohan C., “A phytochemical-based medication search for the SARS-CoV-2 infection by molecular docking models towards spike glycoproteins and main proteases”, RSC Adv, vol. 11, 12003-12014, 2021.

Publisher : RSC Adv,

Year : 2021

Interaction mechanism of Mycobacterium tuberculosis GroEL2 protein with macrophage Lectin-like, oxidized low-density lipoprotein receptor-1: An integrated computational and experimental study.

Cite this Research Publication : V. Vinod, Pushkaran, A. Choorakott, Anil Kumar, Dr. Gopi Mohan C., and Dr. Raja Biswas, “Interaction mechanism of Mycobacterium tuberculosis GroEL2 protein with macrophage Lectin-like, oxidized low-density lipoprotein receptor-1: An integrated computational and experimental study.”, Biochim Biophys Acta Gen Subj, vol. 1865, no. 1, p. 129758, 2021.

Publisher : Biochim Biophys Acta Gen Subj

Year : 2021

Predicting the Molecular Mechanism of EGFR Domain II Dimer Binding Interface by Machine Learning to Identify Potent Small Molecule Inhibitor for Treatment of Cancer

Cite this Research Publication : A. Mohanan, Melge, A. R., and Dr. Gopi Mohan C., “Predicting the Molecular Mechanism of EGFR Domain II Dimer Binding Interface by Machine Learning to Identify Potent Small Molecule Inhibitor for Treatment of Cancer.”, J Pharm Sci, vol. 110, no. 2, pp. 727-737, 2021.

Publisher : J Pharm Sci

Year : 2020

Substrate Specific Inhibitor Designed against the Immunomodulator GMF-beta Reversed the Experimental Autoimmune Encephalomyelitis

Cite this Research Publication : J. J. Vattathara, Prakash, O., Subhramanian, S., Satheeshkumar, M. K., Xavier, T., Anil, M., Pillai, G. S., Anandakuttan, A., Radhakrishnan, S., Sivanarayanan, T. B., Unni, A. K. K., Dr. Gopi Mohan C., and Krishnakumar N. Menon, “Substrate Specific Inhibitor Designed against the Immunomodulator GMF-beta Reversed the Experimental Autoimmune Encephalomyelitis”, Scientific Reports, vol. 10, no. 1, p. 3790, 2020.

Publisher : Scientific Reports

Year : 2020

Structure-Based Bioactive Phytochemical Design from Ayurvedic Formulations Towards Spike and Mpro Druggable Targets of SARS-CoV-2

Cite this Research Publication : C. Pushkaran Anju, Prajeeshnath E. N., Shantikumar V Nair, Ram Manohar P., and Dr. Gopi Mohan C., “Structure-Based Bioactive Phytochemical Design from Ayurvedic Formulations Towards Spike and Mpro Druggable Targets of SARS-CoV-2”, ChemRxi, 2020.

Publisher : ChemRxi, ChemRxiv

Year : 2020

Substrate Specific Inhibitor Designed against the Immunomodulator GMF-beta Reversed the Experimental Autoimmune Encephalomyelitis

Cite this Research Publication : J. J. Vattathara, Prakash, O., Subhramanian, S., Satheeshkumar, M. K., Xavier, T., Anil, M., Pillai, G. S., Anandakuttan, A., Radhakrishnan, S., Sivanarayanan, T. B., Unni, A. K. K., Dr. Gopi Mohan C., and Krishnakumar N. Menon, “Substrate Specific Inhibitor Designed against the Immunomodulator GMF-beta Reversed the Experimental Autoimmune Encephalomyelitis”, Scientific Reports, vol. 10, no. 1, p. 3790, 2020.

Publisher : Scientific Reports

Year : 2019

Generation of Humanized Single-chain Fragment Variable Immunotherapeutic against EGFR Variant III using Baculovirus Expression System and in vitro validation.

Cite this Research Publication : Serene Xavier, Dr. Gopi Mohan C., Shantikumar V Nair, Krishnakumar N. Menon, and Dr. Lakshmi Sumitra, “Generation of Humanized Single-chain Fragment Variable Immunotherapeutic against EGFR Variant III using Baculovirus Expression System and in vitro validation.”, Int J Biol Macromol, vol. 124, pp. 17-24, 2019.

Publisher : Int J Biol Macromol,

Year : 2019

Combination of Repurposed Drug Diosmin with Amoxicillin-Clavulanic acid Causes Synergistic Inhibition of Mycobacterial Growth

Cite this Research Publication : A. Choorakott Pushkaran, Vinod, V., Muralidharan Vanuopadath, Sudarslal S, Shantikumar V Nair, Vasudevan, A. Kumar, Dr. Raja Biswas, and Dr. Gopi Mohan C., “Combination of Repurposed Drug Diosmin with Amoxicillin-Clavulanic acid Causes Synergistic Inhibition of Mycobacterial Growth”, Scientific Reports, vol. 9, no. 1, 2019.

Publisher : Scientific Reports, Nature Publishing Group,

Year : 2019

Multiple e-Pharmacophore Modeling to Identify a Single Molecule that could Target Both Streptomycin and Paromomycin Binding sites for 30S Ribosomal Subunit Inhibition

Cite this Research Publication : A. C. P, Subhramanian, S., Sizochenko, N., Melge, A. R., Leszczynski, J., and Dr. Gopi Mohan C., “Multiple e-Pharmacophore Modeling to Identify a Single Molecule that could Target Both Streptomycin and Paromomycin Binding sites for 30S Ribosomal Subunit Inhibition”, J Biomol Struct Dyn, vol. 37, no. 6, pp. 1582-1596, 2019.

Publisher : J Biomol Struct Dyn

Year : 2018

Computational Simulations and Experimental Validation of Structure- Physicochemical Properties of Pristine and Functionalized Graphene: Implications for Adverse Effects on p53 Mediated DNA Damage Response

Cite this Research Publication : F. Basheer, Melge, A. R., Sasidharan, A., Shantikumar V Nair, Dr. Manzoor K., and Dr. Gopi Mohan C., “Computational Simulations and Experimental Validation of Structure- Physicochemical Properties of Pristine and Functionalized Graphene: Implications for Adverse Effects on p53 Mediated DNA Damage Response”, International Journal of Biological Macromolecules, vol. 110, pp. 540-549, 2018

Publisher : International Journal of Biological Macromolecules,

Year : 2018

Predictive Models for Designing Potent Tyrosine Kinase Inhibitors in Chronic Myeloid Leukemia for Understanding its Molecular Mechanism of Resistance by Molecular Docking and Dynamics Simulations

Cite this Research Publication : A. R. Melge, Kumar, L. G., Pavithran, K., Shantikumar V Nair, Dr. Manzoor K., and Dr. Gopi Mohan C., “Predictive Models for Designing Potent Tyrosine Kinase Inhibitors in Chronic Myeloid Leukemia for Understanding its Molecular Mechanism of Resistance by Molecular Docking and Dynamics Simulations”, Journal of Biomolecular Structure and Dynamics, 2018.

Publisher : Journal of Biomolecular Structure and Dynamics, Taylor and Francis Ltd.

Year : 2008, 2018

Preparation, characterization and efficacy of lysostaphin-chitosan gel against Staphylococcus aureus

Cite this Research Publication : S. Nithya, Nimal, T. R., Baranwal, G., Suresh, M. K., C.P., A., V. Kumar, A., Dr. Gopi Mohan C., Dr. Jayakumar Rangasamy, and Dr. Raja Biswas, “Preparation, Characterization and Efficacy of Lysostaphin-chitosan Gel Against Staphylococcus Aureus”, International Journal of Biological Macromolecules, 2018.

Publisher : International Journal of Biological Macromolecules

Year : 2018

Elastic versus Alloying Effects in Mg-Based Hydride Films

Cite this Research Publication : A. Baldi, Mooij, L., Palmisano, V., Schreuders, H., Dr. Gopi Mohan C., Kooi, B. J., Dam, B., and Griessen, R., “Elastic versus Alloying Effects in Mg-Based Hydride Films”, Phys. Rev. Lett., vol. 121, p. 255503, 2018.

Publisher : Phys. Rev. Lett.

Year : 2018

Structure-function studies of prothrombin Amrita, a dysfunctional prothrombin characterized by point mutation at Arg553 → Gln

Cite this Research Publication : A. R. Melge, Prakash, O., S, S., Dr. Raja Biswas, Lalitha Biswas, and Dr. Gopi Mohan C., “Structure-Function Studies of Prothrombin Amrita, a Dysfunctional Prothrombin Characterized by Point Mutation at Arg553 → Gln”, International Journal of Biological Macromolecules, 2018.

Publisher : International Journal of Biological Macromolecules

Year : 2018

Carboxymethylated ɩ-carrageenan conjugated amphotericin B loaded gelatin nanoparticles for treating intracellular Candida glabrata infections.

Cite this Research Publication : V. Aparna, Melge, A. Rohit, Rajan, V. K., Raja Biswas, Dr. Jayakumar Rangasamy, and Dr. Gopi Mohan C., “Carboxymethylated ɩ-carrageenan Conjugated Amphotericin B loaded Gelatin Nanoparticles for Treating Intracellular Candida Glabrata Infections”, International Journal of Biological Macromolecules, vol. 110, pp. 140 - 149, 2018.

Publisher : International Journal of Biological Macromolecules

Year : 2017

Preparation, Characterization, drug Release and Computational Modelling Studies of Antibiotics Loaded Amorphous Chitin Nanoparticles.

Cite this Research Publication : N. K. Gayathri, Aparna, V., Maya, S., Biswas, R., Jayakumar, R., and Dr. Gopi Mohan C., “Preparation, Characterization, drug Release and Computational Modelling Studies of Antibiotics Loaded Amorphous Chitin Nanoparticles.”, Carbohydr Polym, vol. 177, pp. 67-76, 2017.

Publisher : Carbohydr Polym,

Year : 2017

Bacterial peptidoglycan with amidated meso-diaminopimelic acid evades NOD1 recognition: an insight into NOD1 structure–recognition

Cite this Research Publication : Sukhithasri Vijayrajratnam, Anju Choorakottayil Pushkaran, Aathira Balakrishnan, Anil Kumar Vasudevan, Raja Biswas, Chethampadi Gopi Mohan "Bacterial peptidoglycan with amidated meso-diaminopimelic acid evades NOD1 recognition: an insight into NOD1 structure–recognition", Biochemical Journal, 2017

Publisher : Biochemical Journal,

Year : 2017

Understanding the Molecular Differential Recognition of Muramyl Peptide Ligands by LRR Domains of Human NOD Receptors.

Cite this Research Publication : S. Vijayrajratnam, Pushkaran, A. Choorakott, Balakrishnan, A., Vasudevan, A. Kumar, Dr. Raja Biswas, and Dr. Gopi Mohan C., “Understanding the Molecular Differential Recognition of Muramyl Peptide Ligands by LRR Domains of Human NOD Receptors.”, Biochem J, vol. 474, no. 16, pp. 2691-2711, 2017.

Publisher : Biochem J

Year : 2017

Understanding the Adhesion Mechanism of Mucin Binding domain from Lactobacillus fermentum and its Role in Enteropathogen Exclusion.

Cite this Research Publication : M. Chatterjee, Pushkaran, A. Choorakott, Vasudevan, A. Kumar, Krishnakumar N. Menon, Dr. Raja Biswas, and Dr. Gopi Mohan C., “Understanding the Adhesion Mechanism of Mucin Binding domain from Lactobacillus fermentum and its Role in Enteropathogen Exclusion.”, Int J Biol Macromol, vol. 110, pp. 598-607, 2017.

Publisher : Int J Biol Macromol

Year : 2017

Mechanistic Understanding of Phenyllactic Acid Mediated Inhibition of Quorum Sensing and Biofilm Development in Pseudomonas Aeruginosa

Cite this Research Publication : M. Chatterjee, D'Morris, S., Paul, V., Warrier, S., Vasudevan, A. Kumar, Muralidharan Vanuopadath, Nair, S. Sadasivan, Dr. Bindhu Paul, Dr. Gopi Mohan C., and Dr. Raja Biswas, “Mechanistic Understanding of Phenyllactic Acid Mediated Inhibition of Quorum Sensing and Biofilm Development in Pseudomonas Aeruginosa”, Appl Microbiol Biotechnol, vol. 101, no. 22, pp. 8223-8236, 2017

Publisher : Appl Microbiol Biotechnol

Year : 2017

In vivo evaluation of cetuximab-conjugated poly(γ-glutamic acid)-docetaxel nanomedicines in EGFR-overexpressing gastric cancer xenografts.

Cite this Research Publication : S. M, S, U., Dr. Gopi Mohan C., B, S., IK, P., and R, J., “In vivo evaluation of cetuximab-conjugated poly(γ-glutamic acid)-docetaxel nanomedicines in EGFR-overexpressing gastric cancer xenografts.”, International Journal of Nanomedicine, 2017.

Publisher : International Journal of Nanomedicine

Year : 2017

Epidermal Growth Factor Receptor (EGFR) Structure-based Bioactive Pharmacophore Models for Identifying Next-generation Inhibitors Against Clinically relevant EGFR Mutations

Cite this Research Publication : P. S. Panicker, Melge, A. R., Dr. Lalitha Biswas, Keechilat, P., and Dr. Gopi Mohan C., “Epidermal Growth Factor Receptor (EGFR) Structure-based Bioactive Pharmacophore Models for Identifying Next-generation Inhibitors Against Clinically relevant EGFR Mutations”, Chemical Biology & Drug Design, vol. 90, pp. 629-636, 2017.

Publisher : Chemical Biology Drug Design

Year : 2017

Carboxymethylated ι-carrageenan conjugated amphotericin B loaded gelatin nanoparticles for treating intracellular Candida glabrata infections

Cite this Research Publication : V. Aparna, Melge, A. R., Rajan, V. K., Biswas, R., Jayakumar, R., and C. Mohan, G., “Carboxymethylated ι-carrageenan conjugated amphotericin B loaded gelatin nanoparticles for treating intracellular Candida glabrata infections”, International Journal of Biological Macromolecules, 2017.

Publisher : International Journal of Biological Macromolecules

Year : 2016

In Silico Identification of T-type Calcium Channel Blockers: A ligand-based Pharmacophore Mapping Approach

Cite this Research Publication : T. Gandhi, Melge, A. R., and Dr. Gopi Mohan C., “In Silico Identification of T-type Calcium Channel Blockers: A ligand-based Pharmacophore Mapping Approach”, Journal of Advanced Research, vol. 7, pp. 931-944, 2016.

Publisher : Journal of Advanced Research,

Year : 2016

Antibiotic Resistance in Pseudomonas Aeruginosa and Alternative Therapeutic Options

Cite this Research Publication : M. Chatterjee, Anju, C. P., Biswas, L., V. Kumar, A., Dr. Gopi Mohan C., and Dr. Raja Biswas, “Antibiotic Resistance in Pseudomonas Aeruginosa and Alternative Therapeutic Options”, International Journal of Medical Microbiology, vol. 306, pp. 48 - 58, 2016.

Publisher : International Journal of Medical Microbiology, Elsevier GmbH,

Year : 2016

Antibiotic resistance in Pseudomonas aeruginosa and alternative therapeutic options

Cite this Research Publication : M. Chatterjee, Anju, C. P., Biswas, L., V. Kumar, A., Dr. Gopi Mohan C., and Dr. Raja Biswas, “Antibiotic Resistance in Pseudomonas Aeruginosa and Alternative Therapeutic Options”, International Journal of Medical Microbiology, vol. 306, pp. 48 - 58, 2016.

Publisher : International Journal of Medical Microbiology, Elsevier GmbH

Year : 2016

Identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach.

Cite this Research Publication : T. Gandhi, Melge, A. R., and C Mohan, G., “ identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach.”, J Adv Res, vol. 7, no. 6, pp. 931-944, 2016.

Publisher : J Adv Res.

Year : 2016

Bacterial Peptidoglycan with Amidated meso -diaminopimelic acid Evades NOD1 Recognition: An insight on NOD1 Structure-Recognition Study

Cite this Research Publication : S. Vijayrajratnam, Pushkaran, A. Choorakott, Balakrishnan, A., Vasudevan, A., Biswas, R., and Dr. Gopi Mohan C., “Bacterial Peptidoglycan with Amidated meso -diaminopimelic acid Evades NOD1 Recognition: An insight on NOD1 Structure-Recognition Study”, Biochemical Journal, 2016.

Publisher : Biochemical Journal, Portland Press Limited .

Year : 2016

Integration of Common Feature Pharmacophore Modeling and in Vitro Study to Identify Potent AChE Inhibitors

Cite this Research Publication : S. Patil, Tyagi, A., Jose., J., Krishnakumar N. Menon, and Dr. Gopi Mohan C., “Integration of Common Feature Pharmacophore Modeling and in Vitro Study to Identify Potent AChE Inhibitors”, Medicinal Chemistry Research, vol. 25, pp. 2965–2975, 2016.

Publisher : Medicinal Chemistry Research.

Year : 2016

Integration of in silico modeling, prediction by binding energy and experimental approach to study the amorphous chitin nanocarriers for cancer drug delivery

Cite this Research Publication : P. Geetha, Sivaram, A. J., Dr. Jayakumar Rangasamy, and Dr. Gopi Mohan C., “Integration of in silico modeling, prediction by binding energy and experimental approach to study the amorphous chitin nanocarriers for cancer drug delivery”, Carbohydrate Polymers, vol. 142, pp. 240-249, 2016.

Publisher : Carbohydrate Polymers, Elsevier Ltd,

Year : 2015

Understanding the Structure–Function Relationship of Lysozyme Resistance in Staphylococcus aureus by Peptidoglycan O-Acetylation Using Molecular Docking, Dynamics, and Lysis Assay

Cite this Research Publication : A. C. Pushkaran, Nataraj, N., Nair, N., Götz, F., Dr. Raja Biswas, and Dr. Gopi Mohan C., “Understanding the Structure–Function Relationship of Lysozyme Resistance in Staphylococcus aureus by Peptidoglycan O-Acetylation Using Molecular Docking, Dynamics, and Lysis Assay”, Journal of Chemical Information and Modeling, vol. 55, pp. 760-770, 2015.

Publisher : Journal of Chemical Information and Modeling

Year : 2014

Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening

Cite this Research Publication : S. Gupta and Dr. Gopi Mohan C., “Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening”, BioMed Research International (Hindawi), 2014.

Publisher : BioMed Research International (Hindawi)

Year : 2014

Synthesis, biological evaluation and molecular modeling study of pyrazole derivatives as selective COX-2 inhibitors and anti-inflammatory agents

Cite this Research Publication : A. Kumar Tewari, Singh, V. Prakash, Yadav, P., Gupta, G., Singh, A., Goel, R. Kumar, Shinde, P., and Dr. Gopi Mohan C., “Synthesis, biological evaluation and molecular modeling study of pyrazole derivatives as selective COX-2 inhibitors and anti-inflammatory agents”, Bioorganic Chemistry, vol. 56, pp. 8 - 15, 2014.

Publisher : Bioorganic Chemistry

Year : 2014

Structure–Function Prediction of $alpha$2A-, $alpha$2B-, and $alpha$2C-Adrenoceptors using Homology Model Assisted Antagonist Binding Study

Cite this Research Publication : V. Kumar, Bansal, G., Patel, J., and Dr. Gopi Mohan C., “Structure–Function Prediction of $\alpha$2A-, $\alpha$2B-, and $\alpha$2C-Adrenoceptors using Homology Model Assisted Antagonist Binding Study”, Medicinal Chemistry Research, vol. 23, pp. 735–746, 2014.

Publisher : Medicinal Chemistry Research

Year : 2014

Chemical modifications of cinchona alkaloids lead to enhanced inhibition of human butyrylcholinesterase

Cite this Research Publication : D. Karlsson, Fallarero, A., Shinde, P., Anju, C. P., Busygin, I., Leino, R., Dr. Gopi Mohan C., and Vuorela, P., “Chemical modifications of cinchona alkaloids lead to enhanced inhibition of human butyrylcholinesterase”, Natural Product Communications, vol. 9, pp. 455-458, 2014.

Publisher : Natural Product Communications, Natural Product Incorporation,

Year : 2014

Cerium Doped NiO Nanoparticles: A Novel Electrode Material for High Performance Pseudocapacitor Applications

Cite this Research Publication : P. Anjali, Vani, R., Sonia, T. S., Nair, AaSreekumara, Ramakrishna, S., Ranjusha, R., Subramanian, K. R. V., Sivakumar, N., Dr. Gopi Mohan C., Nair, S. V., and Balakrishnan, A., “Cerium Doped NiO Nanoparticles: A Novel Electrode Material for High Performance Pseudocapacitor Applications”, Science of Advanced Materials, vol. 6, pp. 94-101, 2014.

Publisher : Science of Advanced Materials, American Scientific Publishers

Year : 2013

Uridine monophosphate kinase as potential target for tuberculosis: from target to lead identification

Cite this Research Publication : A. A1, V, J., P, S., and Dr. Gopi Mohan C., “Uridine monophosphate kinase as potential target for tuberculosis: from target to lead identification”, Interdisciplinary Sciences: Computational Life Sciences (Springer), vol. 5, pp. 296-311, 2013.

Publisher : Interdisciplinary Sciences: Computational Life Sciences (Springer)

Year : 2013

Molecular defect of ‘Prothrombin Amrita’: Substitution of arginine by glutamine (Arg553 to Gln) near the Na+ binding loop of prothrombin

Cite this Research Publication : S. Sivasundar, Oommen, A. T., Prakash, O., Baskaran, S., Dr. Raja Biswas, Nair, S., Dr. Gopi Mohan C., and Lalitha Biswas, “Molecular defect of 'Prothrombin Amrita': Substitution of arginine by glutamine (Arg553 to Gln) near the Na+ binding loop of prothrombin”, Blood Cells, Molecules, and Diseases, vol. 50, pp. 182-183, 2013.

Publisher : Blood Cells, Molecules, and Diseases

Year : 2012

Homology modeling, molecular dynamics and inhibitor binding study on MurD ligase of Mycobacterium tuberculosis

Cite this Research Publication : Aad Arvind, Kumar, Va, Saravanan, Pb, and Dr. Gopi Mohan C., “Homology modeling, molecular dynamics and inhibitor binding study on MurD ligase of Mycobacterium tuberculosis”, Interdisciplinary Sciences: Computational Life Sciences, vol. 4, pp. 223-238, 2012.

Publisher : Interdisciplinary Sciences: Computational Life Sciences

Year : 2012

The exploration of thienothiazines as selective butyrylcholinesterase inhibitors

Cite this Research Publication : Da Karlsson, Fallarero, Aa, Brunhofer, Gab, Mayer, Cb, Prakash, Oc, Dr. Gopi Mohan C., Vuorela, Pa, and Erker, Tb, “The exploration of thienothiazines as selective butyrylcholinesterase inhibitors”, European Journal of Pharmaceutical Sciences, vol. 47, pp. 190-205, 2012.

Publisher : European Journal of Pharmaceutical Sciences

Year : 2012

Exploration of Natural Compounds as Sources of New Bifunctional Scaffolds Targeting Cholinesterases and Beta Amyloid Aggregation: The Case of Chelerythrine

Cite this Research Publication : G. Brunhofer, Fallarero, A., Karlsson, D., Batista-Gonzalez, A., Shinde, P., Dr. Gopi Mohan C., and Vuorela, P., “Exploration of Natural Compounds as Sources of New Bifunctional Scaffolds Targeting Cholinesterases and Beta Amyloid Aggregation: The Case of Chelerythrine”, Bioorganic and Medicinal Chemistry, vol. 20, pp. 6669-6679, 2012.

Publisher : Bioorganic and Medicinal Chemistry

Year : 2012

Harnessing human N-type Ca2+ channel receptor by identifying the atomic hotspot regions for its structure-based blocker design

Cite this Research Publication : Aab Pandey, P, Jab, Tripathi, S., and Dr. Gopi Mohan C., “Harnessing human N-type Ca2+ channel receptor by identifying the atomic hotspot regions for its structure-based blocker design”, Molecular Informatics, vol. 31, pp. 643-657, 2012.

Publisher : Molecular Informatics

Year : 2011

Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors

Cite this Research Publication : S. Gupta, Fallarero, A., Vainio, M. J., Saravanan, P., J. Puranen, S., Järvinen, P., Johnson, M. S., Vuorela, P. M., and Dr. Gopi Mohan C., “Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors”, Molecular Informatics, vol. 30, pp. 689-706, 2011.

Publisher : Molecular Informatics

Year : 2011

Discovery of Dual Binding Site Acetylcholinesterase Inhibitors Identified by Pharmacophore Modeling and Sequential Virtual Screening Techniques

Cite this Research Publication : S. Gupta, Fallarero, A., Järvinen, P., Karlsson, D., Johnson, M. S., Vuorela, P. M., and Dr. Gopi Mohan C., “Discovery of Dual Binding Site Acetylcholinesterase Inhibitors Identified by Pharmacophore Modeling and Sequential Virtual Screening Techniques”, Bioorganic & Medicinal Chemistry Letters, vol. 21, pp. 1105 - 1112, 2011.

Publisher : Bioorganic & Medicinal Chemistry Letters

Year : 2011

First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model-Assisted, Stepwise Virtual Screening

Cite this Research Publication : V. Jain, Saravanan, P., Arvind, A., and Dr. Gopi Mohan C., “First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model-Assisted, Stepwise Virtual Screening”, Chemical Biology & Drug Design, vol. 77, pp. 373-387, 2011.

Publisher : Chemical Biology Drug Design

Year : 2011

Synthesis, Biological Evaluation and Molecular Docking Studies of Stellatin Derivatives as Cyclooxygenase (COX-1, COX-2) Inhibitors and Anti-inflammatory Agents

Cite this Research Publication : R. Gautam, Jachak, S. M., Kumar, V., and Dr. Gopi Mohan C., “Synthesis, Biological Evaluation and Molecular Docking Studies of Stellatin Derivatives as Cyclooxygenase (COX-1, COX-2) Inhibitors and Anti-inflammatory Agents”, Bioorganic & Medicinal Chemistry Letters, vol. 21, pp. 1612 - 1616, 2011.

Publisher : Bioorganic Medicinal Chemistry Letters

Year : 2011

Identification of Hotspot Regions of MurB Oxidoreductase Enzyme using Homology Modeling, molecular Dynamics and Molecular Docking Techniques

Cite this Research Publication : V. Kumar, Saravanan, P., Arvind, A., and Dr. Gopi Mohan C., “Identification of Hotspot Regions of MurB Oxidoreductase Enzyme using Homology Modeling, molecular Dynamics and Molecular Docking Techniques”, Journal of Molecular Modeling, vol. 17, pp. 939–953, 2011.

Publisher : Journal of Molecular Modeling

Year : 2011

Impact of Computational Structure-Based Predictive Toxicology in Drug Discovery

Cite this Research Publication : Dr. Gopi Mohan C., “Impact of Computational Structure-Based Predictive Toxicology in Drug Discovery”, Combinatorial Chemistry & High Throughput Screening, vol. 14, pp. 417-426, 2011.

Publisher : Combinatorial Chemistry High Throughput Screening

Year : 2011

Antiobesity and Lipid Lowering Effects of Glycyrrhiza Chalcones: Experimental and Computational Studies

Cite this Research Publication : R. B. Birari, Gupta, S., Dr. Gopi Mohan C., and Bhutani, K. K., “Antiobesity and Lipid Lowering Effects of Glycyrrhiza Chalcones: Experimental and Computational Studies”, Phytomedicine, vol. 18, pp. 795 - 801, 2011.

Publisher : Phytomedicine

Year : 2011

3D-pharmacophore Model Based Virtual Screening to Identify Dual-binding Site and Selective Acetylcholinesterase Inhibitors

Cite this Research Publication : S. Gupta and Dr. Gopi Mohan C., “3D-pharmacophore Model Based Virtual Screening to Identify Dual-binding Site and Selective Acetylcholinesterase Inhibitors”, Medicinal Chemistry Research, vol. 20, pp. 1422–1430, 2011.

Publisher : Medicinal Chemistry Research

Year : 2010

Novel Anti-inflammatory Agents Based on Pyrazole Based Dimeric Compounds; Design, Synthesis, Docking and iin Vivo/i Activity

Cite this Research Publication : A. Kumar Tewari, Srivastava, P., Singh, V. Prakash, Singh, A., Goel, R. Kumar, and Dr. Gopi Mohan C., “Novel Anti-inflammatory Agents Based on Pyrazole Based Dimeric Compounds; Design, Synthesis, Docking and in Vivo Activity”, Chemical and Pharmaceutical Bulletin, vol. 58, pp. 634-638, 2010.

Publisher : Chemical and Pharmaceutical Bulletin

Year : 2010

Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers

Cite this Research Publication : J. Mungalpara, Pandey, A., Jain, V., and Dr. Gopi Mohan C., “Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers”, Journal of Molecular Modeling, vol. 16, pp. 629–644, 2010.

Publisher : Journal of Molecular Modeling

Year : 2010

Mitogen Activated Protein Kinase 4 of Leishmania Parasite as a Therapeutic Target

Cite this Research Publication : P. Saravanan, Venkatesan, S. K., Dr. Gopi Mohan C., Patra, S., and Dubey, V. Kumar, “Mitogen Activated Protein Kinase 4 of Leishmania Parasite as a Therapeutic Target”, European Journal of Medicinal Chemistry, vol. 45, pp. 5662 - 5670, 2010.

Publisher : European Journal of Medicinal Chemistry

Year : 2010

Miniaturization and Validation of the Ellman’s Reaction Based Acetylcholinesterase Inhibitory Assay into 384-Well Plate Format and Screening of a Chemical Library

Cite this Research Publication : P. P. Jarvinen, Fallarero, A., Gupta, S., Dr. Gopi Mohan C., Hatakka, A. I., and Vuorela, P. M., “Miniaturization and Validation of the Ellman's Reaction Based Acetylcholinesterase Inhibitory Assay into 384-Well Plate Format and Screening of a Chemical Library”, Combinatorial Chemistry & High Throughput Screening, vol. 13, pp. 278-284, 2010.

Publisher : Combinatorial Chemistry High Throughput Screening

Year : 2010

Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists

Cite this Research Publication : V. Jain, Pandey, A., Gupta, S., and Dr. Gopi Mohan C., “Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists”, Journal of Molecular Modeling, vol. 16, pp. 669–676, 2010.

Publisher : Journal of Molecular Modeling

Year : 2010

Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors

Cite this Research Publication : M. Awale, Kumar, V., Saravanan, P., and Dr. Gopi Mohan C., “Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors”, Journal of Molecular Modeling, vol. 16, pp. 475–488, 2010.

Publisher : Journal of Molecular Modeling

Year : 2010

Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor

Cite this Research Publication : A. Pandey, Mungalpara, J., and Dr. Gopi Mohan C., “Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor”, Molecular Diversity, vol. 14, pp. 39–49, 2010.

Publisher : Molecular Diversity

Year : 2010

Biological Evaluation and Molecular Docking of Aryl Hydrazines and Hydrazides for Anticancer Activity

Cite this Research Publication : Dr. Gopi Mohan C., SK, A., AK, S., and D, G., “Biological Evaluation and Molecular Docking of Aryl Hydrazines and Hydrazides for Anticancer Activity”, Indian Journal of Experimental Biology, vol. 48, pp. 265-268, 2010.

Publisher : Indian Journal of Experimental Biology

Year : 2010

Novel Anti-inflammatory Agents Based on Pyrazole Based Dimeric Compounds; Design, Synthesis, Docking and in Vivo Activity

Cite this Research Publication : A. Kumar Tewari, Srivastava, P., Singh, V. Prakash, Singh, A., Goel, R. Kumar, and Dr. Gopi Mohan C., “Novel Anti-inflammatory Agents Based on Pyrazole Based Dimeric Compounds; Design, Synthesis, Docking and in Vivo Activity”, Chemical and Pharmaceutical Bulletin, vol. 58, pp. 634-638, 2010.

Publisher : Chemical and Pharmaceutical Bulletin

Year : 2008, 2018

Preparation, characterization and efficacy of lysostaphin-chitosan gel against Staphylococcus aureus

Cite this Research Publication : S. Nithya, Nimal, T. R., Baranwal, G., Suresh, M. K., C.P., A., V. Kumar, A., Dr. Gopi Mohan C., Dr. Jayakumar Rangasamy, and Dr. Raja Biswas, “Preparation, Characterization and Efficacy of Lysostaphin-chitosan Gel Against Staphylococcus Aureus”, International Journal of Biological Macromolecules, 2018.

Publisher : International Journal of Biological Macromolecules

Year : 2008

Exploring QSTR and toxicophore of hERG K+ channel blockers using GFA and HypoGen techniques

Cite this Research Publication : D. Garg, Gandhi, T., and Dr. Gopi Mohan C., “Exploring QSTR and toxicophore of hERG K+ channel blockers using GFA and HypoGen techniques”, Journal of Molecular Graphics and Modelling, vol. 26, pp. 966 - 976, 2008.

Publisher : Journal of Molecular Graphics and Modelling

Year : 2008

Molecular Docking Guided 3D-QSAR CoMFA Analysis of N-4-Pyrimidinyl-1H-indazol-4-amine Inhibitors of leukocyte-specific Protein Tyrosine Kinase

Cite this Research Publication : M. Awale and Dr. Gopi Mohan C., “Molecular Docking Guided 3D-QSAR CoMFA Analysis of N-4-Pyrimidinyl-1H-indazol-4-amine Inhibitors of leukocyte-specific Protein Tyrosine Kinase”, Journal of Molecular Modeling, vol. 14, pp. 937–947, 2008.

Publisher : Journal of Molecular Modeling

Year : 2008

3D-QSAR CoMFA Analysis of C5 Substituted Pyrrolotriazines as HER2 (ErbB2) Inhibitors

Cite this Research Publication : M. Awale and Dr. Gopi Mohan C., “3D-QSAR CoMFA Analysis of C5 Substituted Pyrrolotriazines as HER2 (ErbB2) Inhibitors”, Journal of Molecular Graphics and Modelling, vol. 26, pp. 1169 - 1178, 2008.

Publisher : Journal of Molecular Graphics and Modelling

Year : 2008

Inhibition of Acetylcholinesterase by Coumarins: The Case of Coumarin 106

Cite this Research Publication : A. Fallarero, Oinonen, P., Gupta, S., Blom, P., Galkin, A., Dr. Gopi Mohan C., and Vuorela, P. M., “Inhibition of Acetylcholinesterase by Coumarins: The Case of Coumarin 106”, Pharmacological Research, vol. 58, pp. 215 - 221, 2008.

Publisher : Pharmacological Research

Year : 2008

Therapeutic Potential of Voltage Gated Calcium Channels

Cite this Research Publication : Dr. Gopi Mohan C. and Gandhi, T., “Therapeutic Potential of Voltage Gated Calcium Channels”, Mini Reviews in Medicinal Chemistry, vol. 8, pp. 1285-1290, 2008.

Publisher : Mini Reviews in Medicinal Chemistry

Book Chapter

Year : 2019

Structural Bioinformatics- Applications in Preclinical Drug Discovery Process

Cite this Research Publication : Dr. Gopi Mohan C., “Structural Bioinformatics- Applications in Preclinical Drug Discovery Process”, in The Challenges and Advances in Computational Chemistry and Physics series (Book title) Springer Nature Publisher, 2019.

Publisher : The Challenges and Advances in Computational Chemistry and Physics series (Book title) Springer Nature Publisher

Year : 2018

In Silico Modeling of FDA-Approved Drugs for Discovery of Anti-cancer Agents: A Drug Repurposing Approach

Cite this Research Publication : Dr. Gopi Mohan C., Melge, A. R., K, M., and Shantikumar V. Nair, “In Silico Modeling of FDA-Approved Drugs for Discovery of Anti-cancer Agents: A Drug Repurposing Approach ”, in “In Silico Drug Design: Repurposing Techniques and Methodologies, Elsevier Global Production, 2018.

Publisher : “In Silico Drug Design: Repurposing Techniques and Methodologies

Year : 2018

Impact of Target-Based Drug Design in Anti-bacterial Drug Discovery for the Treatment of Tuberculosis

Cite this Research Publication : Dr. Gopi Mohan C., P., A. C., and Raja Biswas, “Impact of Target-Based Drug Design in Anti-bacterial Drug Discovery for the Treatment of Tuberculosis ”, in Structural Bioinformatics- Applications in Preclinical Drug Discovery Process”, The Challenges and Advances in Computational Chemistry and Physics series, Springer Nature Publisher, 2018.

Publisher : Structural Bioinformatics- Applications in Preclinical Drug Discovery Process”, The Challenges and Advances in Computational Chemistry and Physics series

Year : 2016

QSAR Models towards Cholinesterase Inhibitors for the Treatment of Alzheimer’s Disease

Cite this Research Publication : Dr. Gopi Mohan C. and Gupta, S., “QSAR Models towards Cholinesterase Inhibitors for the Treatment of Alzheimer's Disease”, in Oncology: Breakthroughs in Research and Practice, 2016.

Publisher : Oncology: Breakthroughs in Research and Practice.

Year : 2011

Therapeutic Potential of N-Type Voltage-Gated Ca2+ Channel

Cite this Research Publication : Dr. Gopi Mohan C., Pandey, A., and Mungalpara, J., “Therapeutic Potential of N-Type Voltage-Gated Ca2+ Channel”, in Ion Channels and Their Inhibitors, S. Prakash Gupta, Ed. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011, pp. 289–308.

Publisher : Springer Berlin Heidelberg,

Patents

Year : 2018

A Composition and a Method for Treatment of Diseases Associated with Central Nervous System Inflammation

Cite this Research Publication : Dr. Gopi Mohan C., Menon, K. N., and Jose, J., “A Composition and a Method for Treatment of Diseases Associated with Central Nervous System Inflammation”, 2018.

Year : 2018

Composition and Method of Treatment of Bacterial Infections

Cite this Research Publication : Dr. Gopi Mohan C., Raja Biswas, V. Kumar, A., and CP, A., “Composition and Method of Treatment of Bacterial Infections”, 2018.

Research

In silico drug discovery program is one of the prime objectives of the Bioinformatics and Computational Biology laboratory at the Centre for Nanosciences and Molecular Medicine. The center provides high quality teaching and research to M. Tech./MSc. and Ph.D. students to make them successful interdisciplinary application scientist in the future pre-clinical drug discovery program. Computational lab provides following functionality by integrating Bioinformatics and Chemoinformatics concepts:

  • Sequence alignment, Phylogeny, Molecular Graphics Visualization
  • Homology Modeling of Biomolecules, Druggable Target Identification & Validation
  • Computer Aided Drug Design: Molecular docking, Pharmacophore mapping, 2D and 3D QSAR, Virtual screening and Molecular dynamics simulations
  • Nanomaterial modeling, Nanotoxicity effect, Polymer-Drug interactions and Drug Delivery

Work carried at the center was internationally recognized and published peer reviewed research articles funded by the Department of Biotechnology, ICMR, DST, Govt. of India. Different commercial and freely available molecular modeling and design software was installed on Windows and Linux platforms and recently High-Performance Computing facility was also established.

At present working mainly in the area of Neurological disorder, Infections and Cancer disease causing druggable targets and Nanomaterial modeling and interaction studies.

 

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