Synthesis, biological evaluation, and molecular docking studies of novel pyrazole, pyrazoline‐clubbed pyridine as potential antimicrobial agents

Abstract

We have prepared 15 hybrid pyrazole, pyrazoline‐clubbed pyridine–containing compounds (5a‐o) and tested for their antibacterial and antifungal activities for the development of potential antimicrobial agents. The structures of this novel series were characterized by various spectral techniques like IR, 1H NMR, 13C NMR, LC–MS, and elemental analysis. The synthesized compounds 5d, 5e, 5i, 5k, 5m, and 5o exhibited significant antimicrobial activity in the comparison of standard drugs. Molecular docking studies that have been carried out to emphasize the binding orientations of these molecules were in good compliance with crystal structure interactions. The predicted drug‐likeness (ADME) properties were found to be in the acceptable range.

Molecular Landscape and Computational Screening of the Natural inhibitors against HPV16 E6 Oncoprotein

“…The discovery of new inhibitors from herbal remedies against malignancies such cervical cancer might be possible using benefits from advances in computational approach. Computer-aided drug discovery (CADD) is a valuable tool for analysing the binding interactions between a ligand and its target protein, and it has merged as a dependable, cost-effective, time-saving, and fast method for pharmaceutical research (Desai et al, 2021). The existing virtual screening strongly addresses promising top 10 natural compounds Withanolide D, Ginkgetin, Theaflavin, Hesperidin, Quercetin-3-glucoside, Silymarin, Epigallocatechin gallate (EGCG), Flavonol 3-O-glycoside, Ginkgolides B and Curcumin against E6 oncoprotein.…”

Oxadiazole: A highly versatile scaffold in drug discovery

“…[ 7–14 ] The other heterocycles like pyrimidine, furan, pyrrole, indole, oxadiazole, benzoxazole, azetidine, thiophene, coumarin, benzofuran, pyrazole, quinoline oxazole, quinazoline, pyrimidine, thiazole, quinoline, pyrazole, and isoxazole also possess various pharmacological activities. [ 8,15–30 ]…”

“…The common heterocycle pyridine possesses various activities like anticancer, antimicrobial, antimalarial, antitubercular, anti-inflammatory, antiproliferative, antiviral, and analgesic activities. [7][8][9][10][11][12][13][14] The other heterocycles like pyrimidine, furan, pyrrole, indole, oxadiazole, benzoxazole, azetidine, thiophene, coumarin, benzofuran, pyrazole, quinoline oxazole, quinazoline, pyrimidine, thiazole, quinoline, pyrazole, and isoxazole also possess various pharmacological activities. [8,[15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] The Food and Drug Administration (FDA)-approved drugs in recent years contain biologically active heterocycles in their structures.…”

“…[7][8][9][10][11][12][13][14] The other heterocycles like pyrimidine, furan, pyrrole, indole, oxadiazole, benzoxazole, azetidine, thiophene, coumarin, benzofuran, pyrazole, quinoline oxazole, quinazoline, pyrimidine, thiazole, quinoline, pyrazole, and isoxazole also possess various pharmacological activities. [8,[15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] The Food and Drug Administration (FDA)-approved drugs in recent years contain biologically active heterocycles in their structures. The drugs like remdesivir (broad-spectrum antiviral drug), [31] avaprinitib (an antitumor drug), [32] pematinib (an anticancer drug used to treat cholangiocarcinoma), [33] remimazolam (sedative drug), [34] and oliceradine (pain medication) [35] approved in 2020 (Figure 1).…”

Synthesis, biological evaluation, and molecular docking study of thiophene‐, piperazine‐, and thiazolidinone‐based hybrids as potential antimicrobial agents

“…Our research group has been attempting to solve the issue of microbial resistance through a hybrid molecular approach [34–36]. Our work plan is to search for diverse therapeutic entities by fusing more than one active pharmacophore, which could serve as a starting point for the development of heterocyclic scaffolds for antimicrobial agents [37–39]. Using this approach, we created thiazolidinone clubbed thiophene hybrids and have evaluated their antimicrobial potency.…”