In Silico Identification of Promising PDE5 Inhibitors Against Hepatocellular Carcinoma Among Natural Derivatives: A Study Involving Docking and ADMET Analysis.

IF 1.7 Q3 PHARMACOLOGY & PHARMACY Drug Research Pub Date : 2024-11-12 DOI:10.1055/a-2435-4709

Anil Kumar, Dharmendra Rajput, Naveen Gupta, Harpreet Singh, Shivani Chopra, Hitesh Chopra

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Abstract

Hepatocellular carcinoma (HCC) represents a significant worldwide health challenge due to its high mortality rate, underscoring the need for advanced therapeutic strategies. This study employs a computer-based method to identify potential phosphodiesterase 5 (PDE5) inhibitors from a library of approved IBS_Scaff 532 natural compounds. PDE5 inhibitors have gained attention for their potential anti-tumor effects. Using molecular docking simulations, the researchers assessed how well these compounds bind to the PDE5 enzyme, which regulates cellular cGMP pathways. Additionally, ADMET profiling predicted the pharmacological and safety properties of candidate inhibitors. Notably, compounds like IBS_NC-0322 and IBS_NC-0320 exhibited favorable ADMET properties and strong binding affinities. These findings suggest their potential as therapeutic agents for treating HCC. While in silico methods serve as valuable screening tools, subsequent experimental validation and clinical trials are essential for confirmation.

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在天然衍生物中鉴定有前景的肝细胞癌 PDE5 抑制剂：一项涉及对接和 ADMET 分析的研究。

肝细胞癌（HCC）因其高死亡率而成为世界范围内的重大健康挑战，凸显了对先进治疗策略的需求。本研究采用一种基于计算机的方法，从已获批准的 IBS_Scaff 532 天然化合物库中找出潜在的磷酸二酯酶 5 (PDE5) 抑制剂。PDE5 抑制剂因其潜在的抗肿瘤作用而备受关注。通过分子对接模拟，研究人员评估了这些化合物与调节细胞 cGMP 通路的 PDE5 酶的结合程度。此外，ADMET分析还预测了候选抑制剂的药理学和安全性。值得注意的是，IBS_NC-0322 和 IBS_NC-0320 等化合物表现出良好的 ADMET 特性和较强的结合亲和力。这些发现表明它们具有作为治疗 HCC 的药物的潜力。虽然硅学方法是非常有价值的筛选工具，但随后的实验验证和临床试验对其确认至关重要。

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

Drug Research PHARMACOLOGY & PHARMACY-

CiteScore

3.50

自引率

0.00%

发文量

期刊介绍： Drug Research (formerly Arzneimittelforschung) is an international peer-reviewed journal with expedited processing times presenting the very latest research results related to novel and established drug molecules and the evaluation of new drug development. A key focus of the publication is translational medicine and the application of biological discoveries in the development of drugs for use in the clinical environment. Articles and experimental data from across the field of drug research address not only the issue of drug discovery, but also the mathematical and statistical methods for evaluating results from industrial investigations and clinical trials. Publishing twelve times a year, Drug Research includes original research articles as well as reviews, commentaries and short communications in the following areas: analytics applied to clinical trials chemistry and biochemistry clinical and experimental pharmacology drug interactions efficacy testing pharmacodynamics pharmacokinetics teratology toxicology.