水黄皮属于豆科植物，在草药中具有重要的治疗作用。本研究旨在确定植物提取物的抗癌和抗氧化特性。方法包括通过索氏提取法提取叶子样品，然后进行植物化学分析叶提取物的分析。通过计算机模拟方法，使用分子对接和分子模拟方法对 10 种配体分析了 3 种抗癌受体。对石油醚植物提取物进行计算机测试的预测结果为后续体外研究奠定了基础。使用 GC-MS 分析对植物提取物进行植物化学分析，并使用 MTT 分析对 A431 皮肤细胞系进行细胞毒性测试。水黄作为抗癌剂与靶标 EGF、EGFR、ERBB2 的结合亲和力是明显的。在计算机模拟研究中，对于对接复合物的最高结合亲和力为：EGF 与帕唑帕尼的结合亲和力为 -8.2 kcal/mol，EGFR 与蓬加色烯的结合亲和力为 -8.3 kcal/mol，ERBB2 与牡荆素的结合亲和力为 -9.5 kcal/mol。此外，通过分子模拟评估了这些复合物，并证实了这些复合物的稳定性。在体外研究中，HPLC 结果表明存在 0.176 ± 0.001 mg/mL 的酚类和 0.159 ± 0.001 mg/mL 的类黄酮。 IC50值为1.051，表明其具有抗氧化潜力。针对 A431 皮肤癌细胞的细胞毒性研究得出的 IC50 浓度为 89.59μg/ml。这些研究表明 P. pinnata 具有作为治疗皮肤肿瘤的治疗剂的特性。分子模拟研究方法是药物发现的预测因子，可作为测试皮肤肿瘤抗癌活性的基础。因此，它可以成为治疗黑色素瘤的有用原料药来源。版权所有 © 2024。由 Elsevier B.V. 出版。

Pongamia pinnata Linn belonging to the Fabaceae family, holds significance as a crucial remedy in herbal medicine.The present study aims to determine the anticancer and antioxidant properties of the plant extract.The methodology includes extraction of the leaf sample by soxhlet method followed by the phytochemical analysis of leaf extract. Through in-silico approach three anti-cancer receptors were analyzed with 10 ligands which were studied using molecular docking and molecular simulation approach. The prediction outcome of in-silico tests on the petroleum ether plant extract served as a foundation for the subsequent in-vitro studies. Phytochemical profiling of plant extracts using GC-MS analysis, and cytotoxicity testing for A431 skin cell line using MTT Assay.The binding affinity of Pongamia pinnata as an anti-cancer agent with respect to the targets EGF, EGFR, ERBB2 was evident. In the in-silico studies, the highest binding affinity with respect to the docked complexes were -8.2 kcal/mol for EGF with Pazopanib, -8.3 kcal/mol for EGFR with pongachromene, -9.5 kcal/mol for ERBB2 with Vitexin. Further these complexes were assessed by molecular simulations and it confirms the stability of these complexes. In in-vitro studies the HPLC results indicated the presence of 0.176 ± 0.001 mg/mL of phenols and 0.159 ± 0.001 mg/mL of flavonoids. The IC50 value was 1.051 which revealed the antioxidant potential. The cytotoxicity studies against the A431 skin cancer cell resulted in an IC50 concentration of 89.59μg/ml.These studies show that P. pinnata has the properties to serve as a therapeutic agent for the treatment of skin tumors. The molecular simulation studies approach is a predictor for drug discovery, acting as a basis for testing anti-cancer activity against the skin tumor. As a result, it can be a useful source of crude drug for the treatment of melanomas.Copyright © 2024. Published by Elsevier B.V.