Authors :
SamrudhiMungre, Priyanka Jain, Neha Kawathekar, Shivam Joshi.
Volume/Issue :
Volume 3 - 2018, Issue 12 - December
Google Scholar :
https://goo.gl/DF9R4u
Scribd :
https://goo.gl/vLzbFi
Thomson Reuters ResearcherID :
https://goo.gl/KTXLC3
Abstract :
The ligand-based 3D-Quantitative structure activity relationship study was performed using pharmacophore techniques which include PHASE module version 3.2 of Schrodinger, LLC, New York, 2010. PHASE i.e. Pharmacophore alignment search engine is a module developed by Schrodinger for p’cophore generation. PHASE has many uses like it is comprehensive, self-contained system for pharmacophore perception, for developing 3D quantitative structure-activity relationships model and 3D screening of database. A series of 23 novel 4aminoquinoline rhodanine derivatives and 16 novel ketoenaminechalcone having β–hematin inhibitory activity were selected from literature survey and biological activities thus obtained were reported as IC50 (nM).These compounds were used to develop a 3D QSAR model which is based on its p’cophoric features. The synthesis, characterization and evaluation for antimalarial activity of these compounds were performed and compared with chloroquine.
Keywords :
PHASE, 3D QSAR, Anti malarial Activity, Schrodinger.
The ligand-based 3D-Quantitative structure activity relationship study was performed using pharmacophore techniques which include PHASE module version 3.2 of Schrodinger, LLC, New York, 2010. PHASE i.e. Pharmacophore alignment search engine is a module developed by Schrodinger for p’cophore generation. PHASE has many uses like it is comprehensive, self-contained system for pharmacophore perception, for developing 3D quantitative structure-activity relationships model and 3D screening of database. A series of 23 novel 4aminoquinoline rhodanine derivatives and 16 novel ketoenaminechalcone having β–hematin inhibitory activity were selected from literature survey and biological activities thus obtained were reported as IC50 (nM).These compounds were used to develop a 3D QSAR model which is based on its p’cophoric features. The synthesis, characterization and evaluation for antimalarial activity of these compounds were performed and compared with chloroquine.
Keywords :
PHASE, 3D QSAR, Anti malarial Activity, Schrodinger.
