Open Accessin silico Design, ADME Prediction, Molecular Docking, Synthesis of Novel Triazoles, Indazoles & Aminopyridines and in vitro Evaluation of Antitubercular Activity
Author(s) -
Singirisetty Triveni,
Chilamakuru Naresh Babu,
E. Bhargav,
M Jyothi
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22790
Subject(s) - adme , in silico , chemistry , combinatorial chemistry , aminopyridines , in vitro , docking (animal) , mycobacterium tuberculosis , pharmacology , stereochemistry , drug , biochemistry , organic chemistry , tuberculosis , biology , medicine , nursing , pathology , gene
To design and synthesize novel triazoles, indazoles and aminopyridines from various(thiophene-2-yl)prop-2-en-1-one derivatives as antitubercular leads by in silico and in vitro methods.in silco Drug design, ADME prediction and molecular docking studies were performed to assess druglikeliness and antitubercular potential of all 30 novel triazoles, indazoles and aminopyridines. in silicoDrug design studies revealed that the synthetic routes applied were appropriate according to thecalculations of Swiss-ADME that measure synthetic accessibility. Most of the synthesized compoundsfound to have considerable binding score with enoyl ACP reductase enzyme of Mycobacteriumtuberculosis. All the synthesized compounds were evaluated for antitubercular potential against DrugResistant Mycobacterium tuberculosis H37Rv strain by Luciferase reporter assay method. Most ofthe synthesized compounds exhibited remarkable antitubercular potential against resistant strain.