Computational approach based on freely accessible tools for antimicrobial drug design

IF 2.5 4区 医学 Q3 CHEMISTRY, MEDICINAL Bioorganic & Medicinal Chemistry Letters Pub Date : 2024-10-30 DOI:10.1016/j.bmcl.2024.130010
Gisele Strieder Philippsen , Flavio Augusto Vicente Seixas
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Abstract

Antimicrobial drug development is crucial for public health, especially with the emergence of pandemics and drug resistance that prompts the search for new therapeutic resources. In this context, in silico assays consist of a valuable approach in the rational drug design because they enable a faster and more cost-effective identification of drug candidates compared to in vitro screening. However, once a potential drug is identified, in vitro and in vivo assays are essential to verify the expected activity of the compound and advance it through the subsequent stages of drug development. This work aims to outline an in silico protocol that utilizes only freely available computational tools for identifying new potential antimicrobial agents, which is also suitable in the broad spectrum of drug design. Additionally, this paper reviews relevant computational methods in this context and provides a summary of information concerning the protein–ligand interaction.

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基于可免费获取工具的抗菌药物设计计算方法R2.
抗菌药物开发对公共卫生至关重要,特别是随着流行病和耐药性的出现,促使人们寻找新的治疗资源。在这种情况下,与体外筛选相比,硅学检测能更快、更经济地确定候选药物,因此是合理药物设计的重要方法。然而,一旦确定了潜在药物,体外和体内试验对于验证化合物的预期活性以及推进药物开发的后续阶段至关重要。这项工作旨在概述一种只利用免费提供的计算工具来确定新的潜在抗菌剂的硅学方案,该方案也适用于广泛的药物设计R1;R2。此外,本文还回顾了这方面的相关计算方法,并总结了有关蛋白质配体相互作用的信息。
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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来源期刊
CiteScore
5.70
自引率
3.70%
发文量
463
审稿时长
27 days
期刊介绍: Bioorganic & Medicinal Chemistry Letters presents preliminary experimental or theoretical research results of outstanding significance and timeliness on all aspects of science at the interface of chemistry and biology and on major advances in drug design and development. The journal publishes articles in the form of communications reporting experimental or theoretical results of special interest, and strives to provide maximum dissemination to a large, international audience.
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