Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives

Abstract

Background: Antimicrobial resistance is major global health problem, which is being rapidly deteriorating the quality of human health. Series of substituted N-(benzo[d]thiazol-2-yl)-2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)acetamide (3a-j) were synthesized from substituted N-(benzo[d]thiazol-2-yl)-2-chloroacetamide/bromopropanamide (2a-j) and 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole (2) and further evaluated for their docking properties and antimicrobial activity. Methods: All synthesized compounds were characterized by FT-IR, NMR and Mass spectral analysis. All compounds were allowed to dock against different antimicrobial targets having PDB ID: 1D7U and against common antifungal target having PDB ID: 1EA1. Results: The compounds 3d and 3h were showed good activity against Methicillin-resistant Staphylococcus aureus (MRSA, resistance Gram-positive bacteria). All synthesized compounds showed good to moderate activity against selected bacterial and fungal microbial strains. If we compared the actual in-vitro antimicrobial activity and in-silico molecular docking study, we found that molecules 3i and 3h were more potent than the others. Conclusion: Our current study would definitely pave the new way towards designing and synthesis of more potent 2-aminobenzothiazoles derivatives.

The Material Basis and Mechanism of Xuefu Zhuyu Decoction in Treating Stable Angina Pectoris and Unstable Angina Pectoris

“…In contrast to forward network pharmacology, the reverse network pharmacology approach allows for the reverse access to the targets and components at play in the complex networks constructed from the perspective of disease characterization and function [ 16 ]. The strength of binding of a compound to different targets can be expressed in terms of the results of molecular docking [ 17 , 18 ]. Furthermore, a range of compounds in a prescription can be docked to target proteins of different diseases to reveal the therapeutic characteristics of the prescription for different diseases.…”

Theoretical and Anti-Klebsiella pneumoniae Evaluations of Substituted 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide and Imidazopyridine Hydrazide Derivatives

“…It also leads to medication inefficacy and prolonged infection in the body, elevating the risk of spreading the disease to others. This issue points out the fact that there is an unmet need to develop safer, and more potent antimicrobial agents [ 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 ] with unique mechanisms of action.…”

Greener Synthesis, In-Silico and Theoretical Analysis of Hydrazides as Potential Antituberculosis Agents (Part 1)

“…Considering the stronger antimicrobial potentials of Hydrazide-hydrazones having the azomethine group (-NH-N=CH-), we decided to synthesize newer hydrazides using a greener catalyst, Chitosan hydrochloride, and theoretically tested (3a-3j) for their antimicrobial potentials using several computational approaches [5]. These attempts would also enlighten us on the probable anti-TB mechanisms of previously (in vitro) tested hydrazides [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] (Figure 1). Moreover, recently, our group has also reported anti-TB potentials of a variety of potent Hydrazide-hydrazone derivatives.…”