In-silico ADME prediction and molecular docking study of novel benzimidazole-1,3,4-oxadiazole derivatives as CYP51 inhibitors for antimicrobial activity

Shivanand Kolageri, H. S, M. Parit
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Abstract

A class of innovative benzimidazole-1,3,4-Oxadiazole derivatives is a significant heterocyclic molecule for therapeutic development. In heterocyclic chemistry, the novel 1,3,4-Oxadiazole nucleus has a wide range of uses, including antibacterial, treatment. Molecular docking is frequently employed in contemporary drug design to comprehend drug-receptor interaction. Swiss dock, PyRx, and discovery studio visualizer (DSV) tools were used to predict in-silico ADME properties. In the current investigation, substituted benzimidazole-1,3,4-Oxadiazole derivatives were taken for docking studies against 6AYB an Naegleria fowleri CYP51-ketoconazole complex. The main objective of the study is to perform docking of the selected benzimidazole-1,3,4-oxadiazole derivatives on the protein and compare the docking score with standard ketoconazole. The molecular docking study was conducted using PyRx and the discovery studio visualizer (DSV) program, Naegleria fowleri CYP51-ketoconazole complex (6AYB) was obtained from the protein data bank (PDB) site. It was found that the docking score of all sixteen 1,3,4-Oxadiazole compounds ranged from -8.1 to -8.9 Kcal/mol. The novel benzimidazole with 1,3,4-Oxadiazole derivatives has been found to possess antibacterial properties, many substituted 1,3,4-Oxadiazole derivatives have been reported for the activity
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新型苯并咪唑-1,3,4-恶二唑衍生物CYP51抑菌活性的ADME预测及分子对接研究
一类新型苯并咪唑-1,3,4-恶二唑衍生物是一类重要的杂环分子。在杂环化学中,新型的1,3,4-恶二唑核具有广泛的用途,包括抗菌、治疗等。分子对接在当代药物设计中经常被用于理解药物-受体相互作用。使用Swiss dock, PyRx和discovery studio visualizer (DSV)工具预测硅片ADME性质。本研究采用取代苯并咪唑-1,3,4-恶二唑衍生物对6AYB和福氏奈格氏菌cyp51 -酮康唑配合物进行对接研究。本研究的主要目的是将选定的苯并咪唑-1,3,4-恶二唑衍生物与蛋白质进行对接,并与标准酮康唑进行对接评分比较。利用PyRx和discovery studio visualizer (DSV)程序进行分子对接研究,从蛋白质数据库(PDB)位点获得福氏奈格氏菌cyp51 -酮康唑复合物(6AYB)。结果表明,16个1,3,4-恶二唑类化合物的对接分数在-8.1 ~ -8.9 Kcal/mol之间。具有1,3,4-恶二唑衍生物的新型苯并咪唑已被发现具有抗菌性能,许多取代的1,3,4-恶二唑衍生物已被报道具有抗菌活性
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