Event submissions
Published
This submission belongs to the session e. Computational Chemistry of the event The 20th International Electronic Conference on Synthetic Organic Chemistry
Published date
01 Nov, 2016
Citation
Manik Ghosh, Kamal Kant, Naresh Rangra, Padma Charan Behera, MOLECULAR DOCKING ANALYSIS OF Aerva lanata PHYTO CONSTITUENTS AS LEAD FOR MICROBIAL INHIBITORS, in Proceedings of The 20th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2016, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-20-e015
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MOLECULAR DOCKING ANALYSIS OF Aerva lanata PHYTO CONSTITUENTS AS LEAD FOR MICROBIAL INHIBITORS
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Padma Charan Behera 1
Naresh Rangra 1
Kamal Kant 1
Manik Ghosh 1
1. Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand (835215), INDIA
Abstract
Molecular docking study was performed using Maestro Schrödinger suite 8.5 mainly on twenty nine phytoconstituents reported from the plant Aerva lanta for their antimicrobial potential. The crystal structure of protein data bank (PDB-ID: 3SRW) was obtained from RCSB (Research Collaboratory for Structural Bioinformatics) website. The ligands were obtained from the reported literature search of Aerva lanta plant. The top hits were analyzed for their binding affinity with the dihydrofolate reductase enzyme. The docking results revealed that rutin (Glide score: -11.75) exhibited better binding interaction to dihydrofolate reductase receptor.
Keywords
Aerva lanata
Molecular docking
antimicrobial
dihyrofolate reductase
Manuscript
ECSOC-20 Padma.pdf
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