Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus

Pharmaceutical Science Advances Pub Date : 2025-07-25 DOI:10.1016/j.pscia.2025.100084

Joan Petrus Oliveira Lima , Caio Henrique Alexandre Roberto , Matheus Nunes da Rocha , Victor Moreira de Oliveira , Rafael Melo Freire , Ralph Santos-Oliveira , Emmanuel Silva Marinho , Pedro de Lima Neto , Pierre Basílio Almeida Fechine

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引用次数: 0

Abstract

The rising concern about neglected tropical diseases imposes a global challenge, in this sense, this work brings 12 potential candidates based on chromone and phenol compounds to inhibit nsP2 and nsP3 of the Chikungunya virus (CHIKV), through molecular docking and ADMET evaluation. The molecular docking simulations for the nsP2 showed mild binding, in the nsP3 all the derivatives presented -6 kcal/mol binding affinity and interacts with crucial residues in the replication cycle of CHIKV, the 5 best were chosen as the main derivatives for absorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation). The ADMET results show high drug-likeness values, with good oral and intestinal absorption, excretion, distribution and toxicity, with moderate (Der9 to Der12) and poor (Der8) metabolism. Therefore, the 5 derivatives are potential candidates to treat chikungunya.

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苯酚和色素化合物对基孔肯雅病毒nsP2和nsP3的硅抑制作用

随着人们对被忽视的热带病的日益关注，对全球提出了挑战，本工作通过分子对接和ADMET评价，提出了12种基于色素和酚类化合物抑制基孔肯雅病毒（CHIKV） nsP2和nsP3的潜在候选物。对nsP2的分子对接模拟结果显示，nsP3衍生物均具有-6 kcal/mol的结合亲和力，并与CHIKV复制周期中的关键残基相互作用，选择5个最佳衍生物作为主要衍生物进行吸收、分布、代谢、排泄和毒性（ADMET）评价。ADMET结果具有较高的药物相似值，具有良好的口服和肠道吸收、排泄、分布和毒性，Der9 ~ Der12代谢适中，Der8代谢较差。因此，这5种衍生物是治疗基孔肯雅热的潜在候选药物。

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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Pharmaceutical Science Advances

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