in silico Design, ADME Prediction, Molecular Docking, Synthesis of Novel Triazoles, Indazoles & Aminopyridines and in vitro Evaluation of Antitubercular Activity

Autor:	Singirisetty Triveni, C. Naresh Babu, E. Bhargav, M. Vijaya Jyothi
Rok vydání:	2020
Předmět:	010405 organic chemistry Chemistry In silico General Chemistry 010402 general chemistry 01 natural sciences Combinatorial chemistry In vitro 0104 chemical sciences ADME Aminopyridines
Zdroj:	Asian Journal of Chemistry. 32:2713-2721
ISSN:	0975-427X 0970-7077
DOI:	10.14233/ajchem.2020.22790
Popis:	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 drug likeliness and antitubercular potential of all 30 novel triazoles, indazoles and aminopyridines. in silico Drug design studies revealed that the synthetic routes applied were appropriate according to the calculations of Swiss-ADME that measure synthetic accessibility. Most of the synthesized compounds found to have considerable binding score with enoyl ACP reductase enzyme of Mycobacterium tuberculosis. All the synthesized compounds were evaluated for antitubercular potential against Drug Resistant Mycobacterium tuberculosis H37Rv strain by Luciferase reporter assay method. Most of the synthesized compounds exhibited remarkable antitubercular potential against resistant strain.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a8aab766da6f657bbf0565497cc97b8e https://doi.org/10.14233/ajchem.2020.22790 Zobrazit plný text záznamu