Open AccessDESIGN AND SYNTHESIS OF NOVEL 1,2,3–TRIAZOLE SCAFFOLDS: BIOLOGICAL ACTIVITY AND MOLECULAR DOCKING STUDIES
Author(s) -
Ganji Sreekanth Reddy,
Venkateswara Rao Anna,
Saikrishna Balabadra,
I. V. Kasi Viswanath
Publication year - 2022
Publication title -
rasayan journal of chemistry/rasayan journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 0976-0083
pISSN - 0974-1496
DOI - 10.31788/rjc.2022.1516645
Subject(s) - chemistry , click chemistry , triazole , docking (animal) , hydrogen bond , antibacterial activity , combinatorial chemistry , proton nmr , stereochemistry , molecular model , molecule , organic chemistry , bacteria , medicine , nursing , biology , genetics
The final targets are established by different types of functional groups on aryl azides with terminal alkynes of pefloxacin via click chemistry in conventional and microwave irradiation conditions. A series of novel derivatives are characterized by proton, carbon nuclear magnetic resonance technique and mass spectral techniques. From screening antibacterial results the 5c, 5d, 5e, 5f and 5g exhibited outstanding activity against Gram-positive and Gram-negative microorganisms compared to CPF. All the title compounds were subjected to molecular docking prediction and compounds 5h, 5a, 5g possesses the highest binding energy ΔG= –8.12, –7.61, –7.26 Kcal/mol, hydrogen bonding amino acid interactions Val40, Asp83, Lys93, Tyr23, Arg28 with the active site of Topoisomerase-IV from S. pneumoniae (4KPE). Further investigation, these compounds were evaluated to their molecular properties prediction by Molinspiration and Molsoft