Performance prediction of polypeptide derivatives as efficient potential microbial inhibitors: a computational approach.

International journal of biochemistry and molecular biology Pub Date : 2024-10-15 eCollection Date: 2024-01-01 DOI:10.62347/YLVH4793

Abel Kolawole Oyebamiji, Sunday A Akintelu, Faith Eniola Olujinmi, Lukmon Akanni Jinadu, Oluwakemi Ebenezer, Juliana Oluwasayo Aworinde, Banjo Semire, Jonathan O Babalola

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Abstract

Objective: Lately, various scientists have been paying a lot of consideration to the design of operational antimicrobial agents due to the rise of multiple drug-resistant strains. Therefore, this work is aimed at discovering the biochemical behavior of the analyzed polypeptides in relation to glutamine amidotransferase GatD (pdb id: 5n9m) for gram positive bacteria and beta-lactamase class A (pdb id: 5fqq) for gram negative bacteria. Additionally, this study aims to identify the specific atoms involved in the observed biochemical interactions between the studied complexes using computational methods.

Methods: In this work, five polypeptides were studied using insilico approach via Spartan 14 software, molecular operating environment, ADMETSar, and Gromacs.

Results: The descriptors obtained revealed the activities of the studied compounds, the molecular interaction between the studied ligands as well as glutamine amidotransferase GatD (pdb id: 5n9m) and beta-lactamase class A (pdb id: 5fqq) which thereby exposed compound 1 and 5 to be the compounds with greatest ability to inhibit the studied targets among other studied compounds.

Conclusion: Our discoveries may open door for the design of collection of proficient polypeptide-based drug-like compounds as potential anti-microbial agents.

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多肽衍生物作为高效潜在微生物抑制剂的性能预测：一种计算方法。

目的：近来，由于多种耐药菌株的出现，各科学家都非常重视可操作抗菌剂的设计。因此，本研究旨在发现所分析多肽的生化行为与革兰氏阳性菌谷氨酰胺酰胺转移酶 GatD（pdb id：5n9m）和革兰氏阴性菌β-内酰胺酶 A 类（pdb id：5fqq）的关系。此外，本研究还旨在利用计算方法确定参与所观察到的复合物之间生化相互作用的特定原子：方法：在这项工作中，通过 Spartan 14 软件、分子操作环境、ADMETSar 和 Gromacs，采用内部方法对五种多肽进行了研究：所获得的描述符揭示了所研究化合物的活性、所研究配体之间的分子相互作用以及谷氨酰胺酰胺转移酶 GatD（pdb id：5n9m）和β-内酰胺酶 A 类（pdb id：5fqq），从而揭示了化合物 1 和 5 是其他所研究化合物中对所研究靶标具有最强抑制能力的化合物：结论：我们的发现可能会为设计一系列基于多肽的药物样化合物作为潜在的抗微生物制剂打开一扇大门。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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International journal of biochemistry and molecular biology

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