Anti-inflammatory effects of resveratrol in treating interstitial cystitis/bladder pain syndrome: a multi-faceted approach integrating network pharmacology, molecular docking, and experimental validation.

IF 3.9 2区化学 Q2 CHEMISTRY, APPLIED Molecular Diversity Pub Date : 2024-10-14 DOI:10.1007/s11030-024-11004-6

Wenshuang Li, Ruixiang Luo, Zheng Liu, Xiaoyang Li, Chi Zhang, Junlong Huang, Ziqiao Wang, Jialiang Chen, Honglu Ding, Xiangfu Zhou, Bolong Liu

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Abstract

This study aims to investigate the anti-inflammatory effects of Resveratrol (RES) in the treatment of Interstitial Cystitis/Bladder Pain Syndrome (IC/BPS) by integrating network pharmacology, molecular docking, and experimental validation. Potential targets of RES were identified using DrugBank and SwissTargetPrediction, while IC/BPS-related targets were obtained from DisGeNET and Genecards. Molecular docking was performed using UCSF Chimera and SwissDock to validate the binding affinity of RES to key targets. Experimental validation involved treating TNF-α induced urothelial cells with RES, followed by assessments using RT-qPCR, ELISA, and Western blotting. A total of 86 drug targets and 211 disease targets were analyzed, leading to the identification of 8 key therapeutic targets for RES in IC/BPS treatment. Molecular docking revealed a strong affinity of RES for ESR2, with notable interactions also observed with SHBG, PTGS2, PPARG, KIT, PI3KCA, and AKT1. In vitro experiments confirmed that RES significantly alleviated the inflammatory response in TNF-α-induced urothelial cells, normalizing the expression levels of ESR2, SHBG, PPARG, and AKT1. RES can modulate critical pathways involving ESR2, SHBG, PPARG, and AKT1, highlighting its potential as a therapeutic agent for IC/BPS. This study provides a theoretical foundation for the clinical application of RES in treating IC/BPS.

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白藜芦醇在治疗间质性膀胱炎/膀胱疼痛综合征中的抗炎作用：集网络药理学、分子对接和实验验证于一体的多元方法。

本研究旨在通过整合网络药理学、分子对接和实验验证，研究白藜芦醇（RES）在治疗间质性膀胱炎/膀胱疼痛综合征（IC/BPS）中的抗炎作用。利用DrugBank和SwissTargetPrediction确定了RES的潜在靶点，并从DisGeNET和Genecards获得了IC/BPS的相关靶点。使用 UCSF Chimera 和 SwissDock 进行了分子对接，以验证 RES 与关键靶点的结合亲和力。实验验证包括用 RES 处理 TNF-α 诱导的尿路细胞，然后用 RT-qPCR、ELISA 和 Western 印迹法进行评估。共分析了86个药物靶点和211个疾病靶点，最终确定了RES在IC/BPS治疗中的8个关键治疗靶点。分子对接显示 RES 与 ESR2 有很强的亲和力，与 SHBG、PTGS2、PPARG、KIT、PI3KCA 和 AKT1 也有显著的相互作用。体外实验证实，RES 能显著减轻 TNF-α 诱导的尿道细胞的炎症反应，使 ESR2、SHBG、PPARG 和 AKT1 的表达水平趋于正常。RES可调节涉及ESR2、SHBG、PPARG和AKT1的关键通路，突出了其作为IC/BPS治疗剂的潜力。这项研究为RES治疗IC/BPS的临床应用提供了理论基础。

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来源期刊

Molecular Diversity 化学-化学综合

CiteScore

7.30

自引率

7.90%

发文量

219

审稿时长

2.7 months

期刊介绍： Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;