TY - JOUR
T1 - Synthesis, molecular docking and evaluation of library of 3-mercapto-1,2,4-triazole derivatives as antimicrobial agents
AU - Nayak, Swarnagowri
AU - Gaonkar, Santosh L.
AU - Hakkimane, Sushruta S.
AU - Swapna, B.
AU - Shetty, Nitinkumar S.
N1 - Funding Information:
One of the authors, Swarnagowri Nayak would like to acknowledge the Department of Science and Technology, Government of India (Sanction no. DST/INSPIRE Fellowship/ 2018/IF180662 dated 25-09-2019) for a junior research fellowship under the DST-INSPIRE scheme and Manipal Academy of Higher Education for financial support.
Publisher Copyright:
© 2021 Chemical Publishing Co.. All rights reserved.
PY - 2021/12
Y1 - 2021/12
N2 - Due to the increasing microbial resistance to antibacterial and antifungal drugs, the development of new antimicrobial agents is an urgent priority. In search of newer antimicrobial agents, a series of 4,5-disubstituted-3-mercapto-1,2,4-triazole derivatives were synthesized from aromatic acids and substituted isothiocyanates. The in silico study was performed to study the binding interactions of the synthesized compounds with the active pocket of CYP51. Among the synthesized 3-mercapto-triazole derivatives, compounds 6r, 6s and 6u exhibited promising antimicrobial activity comparable to standard drugs. The results suggested that the structural modification to 3-mercapto-1,2,4-triazole derivatives could lead to promising antimicrobial scaffolds.
AB - Due to the increasing microbial resistance to antibacterial and antifungal drugs, the development of new antimicrobial agents is an urgent priority. In search of newer antimicrobial agents, a series of 4,5-disubstituted-3-mercapto-1,2,4-triazole derivatives were synthesized from aromatic acids and substituted isothiocyanates. The in silico study was performed to study the binding interactions of the synthesized compounds with the active pocket of CYP51. Among the synthesized 3-mercapto-triazole derivatives, compounds 6r, 6s and 6u exhibited promising antimicrobial activity comparable to standard drugs. The results suggested that the structural modification to 3-mercapto-1,2,4-triazole derivatives could lead to promising antimicrobial scaffolds.
UR - https://www.scopus.com/pages/publications/85120851469
UR - https://www.scopus.com/pages/publications/85120851469#tab=citedBy
U2 - 10.14233/ajchem.2021.23472
DO - 10.14233/ajchem.2021.23472
M3 - Article
AN - SCOPUS:85120851469
SN - 0970-7077
VL - 33
SP - 3039
EP - 3046
JO - Asian Journal of Chemistry
JF - Asian Journal of Chemistry
IS - 12
ER -