Exploring the therapeutic potential of Annona reticulata extract: molecular docking, dynamics, and ADMET properties for cancer treatment and anti-inflammatory activity.

IF 1.3 3区医学 Q3 CHEMISTRY, APPLIED

Journal of Asian Natural Products Research Pub Date : 2024-12-13 DOI:10.1080/10286020.2024.2435983

Pratheep Thangaraj, Ekambaram Gayathiri, Palanisamy Prakash, Dhivya Viswanathan, Mostafizur Rahaman, Saravanan Pandiaraj, Nagarajan S, Rekha Anantharaman, Rajakumar Govindasamy

引用次数: 0

Abstract

Colorectal cancer remains a global health challenge, prompting the exploration of natural compounds for treatment. Annona reticulata shows promise as a source of activity biomolecules. This study analyzed the dynamics, molecular docking and ADMET properties of the extract, highlighting interaction with inflammatory protein. Key findings include compounds with binding energies of -9.61 and -9.01 kcal/mol for 5fia and 7cx2 receptors. Simulations over 100 ns assessed RMSD, RMSF, SASA, and H-bonding, confirming stability and favorable ADME/toxicity profiles. These results highlight A. reticulata as a promising candidate for developing anti-inflammatory and anticancer drugs.[Figure: see text].

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探索网纹花提取物的治疗潜力：用于癌症治疗和抗炎活性的分子对接、动力学和 ADMET 特性。

结直肠癌仍然是一个全球性的健康挑战，促使探索天然化合物治疗。番荔枝显示出作为活性生物分子来源的希望。本研究分析了提取物的动力学、分子对接和ADMET特性，重点分析了其与炎症蛋白的相互作用。主要发现5fia和7cx2受体的结合能分别为-9.61和-9.01 kcal/mol。超过100 ns的模拟评估了RMSD， RMSF， SASA和氢键，确认了稳定性和良好的ADME/毒性谱。这些结果突出表明，网状草是开发抗炎和抗癌药物的有希望的候选者。[图：见正文]。

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

Journal of Asian Natural Products Research 医学-药学

CiteScore

3.20

自引率

5.90%

发文量

审稿时长

2.3 months

期刊介绍： The Journal of Asian Natural Products Research (JANPR) publishes chemical and pharmaceutical studies in the English language in the field of natural product research on Asian ethnic medicine. The journal publishes work from scientists in Asian countries, e.g. China, Japan, Korea and India, including contributions from other countries concerning natural products of Asia. The journal is chemistry-orientated. Major fields covered are: isolation and structural elucidation of natural constituents (including those for non-medical uses), synthesis and transformation (including biosynthesis and biotransformation) of natural products, pharmacognosy, and allied topics. Biological evaluation of crude extracts are acceptable only as supporting data for pure isolates with well-characterized structures. All published research articles in this journal have undergone rigorous peer review, based on initial editor screening and anonymized refereeing by at least two expert referees.