Open AccessSynthesis and Molecular Docking Study of Pyrazine-2-carboxylic acid Derivatives
Author(s) -
Muhammad Zulqurnain,
Muhammad Riza Ghulam Fahmi,
Arif Fadlan,
Mardi Santoso
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/833/1/012057
Subject(s) - inha , pyrazine , docking (animal) , chemistry , stereochemistry , mycobacterium tuberculosis , derivative (finance) , carboxylic acid , side chain , organic chemistry , tuberculosis , medicine , nursing , pathology , financial economics , economics , polymer
The pyrazine-2-carboxylic acid derivatives 1a-c with aromatic, cyclic, and aliphatic side chain were successfully synthesized. The structures of derivatives were confirmed by spectroscopic methods (FTIR, NMR, HRMS). The molecular docking was performed to determine the possible binding interaction between 1a-c with Mycobacterium tuberculosis InhA protein. The derivative 1c showed the lowest rerank score (-86.4047 kcal mol −1 ) and it might correspond to the lowest experimental MIC value.