Eco-Friendly Green Synthesis of Novel 1,2,3-Triazole Derivatives via Piperazine Scaffold and Their Antimicrobial Potential: In Silico Evaluation Targeting Serine Proteases 6RKS and 1BDD

Abstract

Background: Microbes play several essential roles in human beings, impacting in both good and bad , few microbes are essential to our body and some few microbes cause harm to our body, this harmful microbes leads to various health issues. So the utilization of antimicrobial agents are important for the destructive organisms.
Challenge: The individual heterocyclic compounds of 1,2,3 triazole and piperazine have various biological activities, we took a challenge to find it out weather the combined form have the anti-microbial activity.
Aim: Aim of this work is to synthesize new potent 1,2,3 triazole appended piperazine derivatives and to evaluate antimicrobial activity
Objectives: All the synthesized compounds were isolated , recrystallized by using suitable solvents and characterized by FTIR, 1H and 13C NMR, Mass, Elemental analysis, melting point etc., Finally the compounds were purified by TLC and further assessed for in- vitro antibacterial activity by using the Disc diffusion method..
Procedure: A catalyst free one-pot synthesis of substituted 1,2,3-triazole has been described (Table-01). This reaction proceeds via the simple click chemistry as well as the formation of new combined heterocyclic compounds. In-silico design of novel analogues were carried out for fifty compounds using Auto Dock Vina by using ( pdb id: 6rks and 1bdd) (Fig-1,2,3,4,5,6,7,8) and compared with standard drug ciprofloxacin. Among all the tested compounds, some showed good to moderate antibacterial activities against both Gram-positive Staphylococcus aureus and Gram-negative Escherichia coli strains.
Result: Out of 50 compounds, 30 compounds which have good docking score were synthesized (Tables-03,04,05,06) by one-pot synthesis using CH3CN as solvent in reflux condition which shows the good yield (Table-01). The synthesis were carried out by two step process with various primary aromatic amines (Tables 02, 08, 09) to determine their anti-microbial activity. Overall the observed results concluded that given synthetic compounds were effective against anti-bacterial activity. Out of these in A series 11A and 14A (Fig-10, 11) shows significant activity in both E. coli and Staphylococcus aureus (Table-10), and in B Series Compounds 38B, 39B (Fig-12) in E. coli and 39B, 42B in Staphylococcus aureus (Fig-13) (Table-11) shows significant anti-microbial activity.