Open AccessMolecular docking studies of some novel 2 & 3-(4-aminobenzamido) benzoic acid derivatives as DHFR inhibitors for treatment of tuberculosis
Author(s) -
Prashik B. D udhe,
Hardik Bhatt
Publication year - 2020
Publication title -
international journal of pharmtech research
Language(s) - English
Resource type - Journals
eISSN - 2455-9563
pISSN - 0974-4304
DOI - 10.20902/ijptr.2019.130317
Subject(s) - autodock , pharmacophore , chemistry , conformational isomerism , stereochemistry , docking (animal) , benzoic acid , protein data bank (rcsb pdb) , molecule , molecular model , trifluoromethyl , organic chemistry , biochemistry , medicine , alkyl , nursing , in silico , gene
A Novel series 2 & 3-(4-aminobenzamido) benzoic acid derivatives weredesigned virtually considering the basic pharmacophore N-(3,5-bis (trifluoromethyl) phenyl)-5-chloro-2-hydroxybenzamide.The energy minimized conformers of each molecule wasgenerated and docked with M. tuberculosis DHFR enzyme with PDB id: 1DF7 usingAutodock 4.2.5.1. Most of the molecules have shown significant binding interaction with thereceptor. Among the test compounds, DX-35, DY-24, DX-18, DX-31 & DY-23 have shownhighest free energy of binding -9.51 to -8.92 kcal/mol and also the very good estimatedinhibitory constant in a range of 0.11 to 0.29 Ki μM, which is comparable to that of thereference standard methotrexate and the standard Anti-Tb drug Ciprofloxacin.