α-Amylase and mycobacterium-TB H37Rv antagonistic efficacy of novel pyrazole-coumarin hybrids: an
            <i>in vitro</i>
            and
            <i>in silico</i>
            investigation

Kanjariya, Dilip C.; Naik, Hem N.; Sherashiya, Meet J.; Naliapara, Yogesh T.; Ahmad, Iqrar; Patel, Harun; Rajani, Dhanji; Jauhari, Smita

doi:10.1080/07391102.2023.2273436

Cited by 2 publications

(1 citation statement)

References 67 publications

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“…The physicochemical characteristics and pharmacokinetic descriptors were determined using computational approaches via the online web program SwissADME. [52][53][54][55] While in silico toxicity was determined using the internet server ProTox-II, [56] which provides predicted hepatotoxicity, cytotoxicity, immunotoxicity, mutagenicity, carcinogenicity, and oral toxicity values for novel hybrids (8 a-8 k). The results of in silico ADMET are described in Table (S1-S4) in the supporting information.…”

Section: Molecular Dockingmentioning

confidence: 99%

Greener and Highly Efficient Synthesis, In Silico ADMET and Molecular Docking Studies of Potent Antimicrobial Thiophene Clubbed Pyrazole‐1,2,3‐Triazole Hybrids

Sherashiya,

Kanjariya,

Naliapara

et al. 2024

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To achieve environmentally benign synthesis and develop pharmacologically active compounds, a library of novel thiophene‐clubbed pyrazole‐1,2,3‐triazole hybrids was designed and successfully synthesized using L‐ascorbic acid as a green acid catalyst and ethanol as a green solvent. The reaction was carried out using microwave and ultrasonic irradiation methods to achieve a highly efficient reaction route. All title compounds were characterized and evaluated for their potential in vitro antimicrobial activity using Ciprofloxacin and Nystatin as standard drugs, in which compounds with chloro and naphthyl substitutions exhibited excellent antibacterial activity at concentrations of 25 μg/mL and compounds with methyl and methoxy substitutions exhibited excellent antifungal activity at concentrations of 100 μg/mL. Additionally, the molecular docking study showed that all compounds examined had excellent binding energies ranging from −9.3 to −10.3 kcal/mol, and naphthyl substitution displayed the highest binding energy (−10.3 kcal/mol) on the target protein of E. coli DNA gyrase subunit B. Furthermore, the final moieties were evaluated for in silico ADMET prediction to examine their drug‐likeness profile and toxic effects. The present study revealed that this structural information will be helpful in future antimicrobial drug design and development.

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