Comparative, anti-infective screening and molecular docking studies of 4-amino-1, 2, 4-triazole derivatives

M P Toraskar*, Vinayak Pande, Sambodhan Dhawane, Rizwan Khan

Bharati Vidyapeeth’s College of Pharmacy, Sector 8, C.B.D Belapur, Navi Mumbai, Maharashtra, India

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M P Toraskar, Vinayak Pande, Sambodhan Dhawane, Rizwan Khan, 2024. Comparative, ant-infective screening and molecular docking studies of 4-amino-1, 2, 4-triazole derivatives. Journal of medical pharmaceutical and allied sciences, V 13 - I 5, Pages - 6744 – 6751. Doi: https://doi.org/10.55522/jmpas.V13I5.6677.

ABSTRACT

The rise of drug-resistant bacteria is a problem in medicine. This highlights the need to find new molecules that have anti-infective properties. In this study, thiosemicarbazone derivatives were made using a 4-amino-1,2,4-triazole structure. We have evaluated at the anti-infective activity against E. coli, S. aureus, C. albicans, & M. tuberculosis. Among the compounds tested, 4g showed activity at concentrations of 1 μg/ml & 2 μg/ml against E. coli and S. aureus. The molecule 4c had anti-infective activity at a concentration of 6.25 μg/ml against M. tuberculosis. Four compounds had nitro, anthracene, & chlorine (both mono & disubstituted) groups and were effective against all the bacteria we tested. Analysis of molecular binding was also done to see how these compounds bond with E. coli (PDB ID: 1HSK), S. aureus (PDB ID: 1HSK), C. albicans (PDB ID: 5V5Z), and M. tuberculosis (PDB ID: 4P8H).

Keywords:

4-Amino-1, 2, 4-Triazole, Anti-infective activity, Maba, Molecular docking, Pharmacokinetic Properties.

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