Open AccessIdentification of 1,2,4-Oxadiazoles-Based Novel EGFR Inhibitors: Molecular Dynamics Simulation-Guided Identification and in vitro ADME Studies
Author(s) -
Vishal Unadkat,
Shishir Rohit,
Paranjay Parikh,
Kaushal P. Patel,
Vinod K. Sanna,
Sanjay Singh
Publication year - 2022
Publication title -
oncotargets and therapy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.054
H-Index - 60
ISSN - 1178-6930
DOI - 10.2147/ott.s357765
Subject(s) - adme , lipophilicity , chemistry , in silico , in vitro , lipinski's rule of five , cytotoxicity , ic50 , molecular dynamics , combinatorial chemistry , stereochemistry , biochemistry , computational chemistry , gene
In this work, we have identified heterocyclic derivatives with 1,2,4 oxadiazole scaffold mimicking the functions of tyrosine kinase inhibitors. Fourteen molecules that displayed the best fit were picked from the library of compounds and studied under in-silico and in-vitro conditions. Four compounds were selected for further cytotoxicity and ADME (Absorption, Distribution, Metabolism, Elimination) profiling showing IC 50 (from 8-13 µM) values against EGFR positive cancer cell line (MCF7).