Back close

Computational Chemistry & Molecular Docking Studies

Start Date: Monday, Mar 01,2010

School: School of Biotechnology

Co-Project Incharge:Dr. Bipin Kumar G. Nair
Funded by:Amrita Vishwa Vidyapeetham
Computational Chemistry & Molecular Docking Studies

Docking studies are computational techniques for the exploration of the possible binding modes of a substrate to a given receptor, enzyme or other binding site. The application of computational methods to study the formation of intermolecular complexes has been the subject of intensive research during the last decade. The department of phytochemistry has a collection of compounds structures. Our aim is to find a target molecule for different Matrix metalloproteinase (MMPs) in cancer cells, diabetic wound healing and carbonic anhydrase inhibitors. We presently focusing on, the docking interactions on carbonic anhydrase with 40 different flavonoids (flavones, flavonols and biflavones). A few lead molecules have been identified. Some representative are given below.           

Related Projects

Molecular Structural Studies of Complex Natural Products by LCMS and UV Spectrophotometry
Molecular Structural Studies of Complex Natural Products by LCMS and UV Spectrophotometry
Comparison of Anti-microbial Activity of Anti-acne Agents
Comparison of Anti-microbial Activity of Anti-acne Agents
Isolation and Characterization of Primary Tumor Cells
Isolation and Characterization of Primary Tumor Cells
Furfuryl Derivatives of Meldrum’s Acid: Synthesis, Characterisation and Biological Studies
Furfuryl Derivatives of Meldrum’s Acid: Synthesis, Characterisation and Biological Studies
Novel Anti-MRSA Compounds from Padina tetrastromatica: Identification, Isolation and Mass Spectrometric characterization
Novel Anti-MRSA Compounds from Padina tetrastromatica: Identification, Isolation and Mass Spectrometric characterization
Admissions Apply Now