TY - JOUR
T1 - Synthesis and molecular docking study of pyrazine-2-carboxylic acid derivatives
AU - Zulqurnain, Muhammad
AU - Ghulam Fahmi, M. Riza
AU - Fadlan, Arif
AU - Santoso, Mardi
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2020/6/30
Y1 - 2020/6/30
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85087907445&partnerID=8YFLogxK
U2 - 10.1088/1757-899X/833/1/012057
DO - 10.1088/1757-899X/833/1/012057
M3 - Conference article
AN - SCOPUS:85087907445
SN - 1757-8981
VL - 833
JO - IOP Conference Series: Materials Science and Engineering
JF - IOP Conference Series: Materials Science and Engineering
IS - 1
M1 - 012057
T2 - 2nd International Conference on Chemistry and Material Science, IC2MS 2019
Y2 - 2 November 2019 through 3 November 2019
ER -
