Molecular docking studies and anti-cancer evaluation of N-(3 – MERCAPTO-5-(PYRAZIN-2-YL)-4H-1, 2, 4-TRIAZOL-4-YL) derivatives

Autor:	Jagadeesh Kumar Ega, Prashanth Raja Peddapyata, Sunil Kumar Jakkula
Rok vydání:	2021
Předmět:	Renewable Energy Sustainability and the Environment General Chemical Engineering General Earth and Planetary Sciences General Chemistry General Agricultural and Biological Sciences Biochemistry General Environmental Science
Zdroj:	Research Journal of Chemistry and Environment. 25:70-75
ISSN:	2278-4527 0972-0626
DOI:	10.25303/2510rjce7075
Popis:	Pyrazine fused substituted 1, 2, 4-triazoles are the most promising potent activities. Herewith newly synthesized compounds (12a-m) were screened for their in vitro anti-cancer activity over few human cancer cell lines like A375, MCF-7 and ACHN using doxorubicin as positive control. Among them, the IC50 values of most potent 12g to 12m were found in the range of 0.71 to 5.49 μM showing slightly higher activity than the positive control. Rest of the compounds have displayed moderate to good in vitro anticancer activity against all the tested cell lines as compared to positive control. Furthermore, molecular docking studies are evaluated by using protein-cyclin dependent kinase-2 as target and auto dock 4.2 binding energy, inhibition constant and hydrogen bonding are displayed. Binding energy is highest for 12m, inhibition constant is least for 12m and hydrogen bond is highest for 12b.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::89f4937fa17d762216a76a2ba97af58b https://doi.org/10.25303/2510rjce7075 Zobrazit plný text záznamu