Moulishankar Anguraj, Lakshmanan Karthikeyan
Department of Pharmaceutical Chemistry, KMCH College of Pharmacy, Coimbatore-48, Tamil Nadu, India.
Data Brief. 2020 Feb 4;29:105243. doi: 10.1016/j.dib.2020.105243. eCollection 2020 Apr.
Flavonoids in nature are known to possess various activities such as anti-inflammatory, antimicrobial, anticancer, antioxidant, neuroprotective, anti-HIV activities etc., The molecular docking was performed by 26 naturally occurring flavonoids with selected targets COX-2, hydroxyacyl-ACP dehydratase, tyrosinase from , isomaltase from , Human IkB kinase beta, Human ABC transporter, topoisomerase II, topoisomerase IV, N-myristoyltransferase from , Peptide deformylase from , polypeptide deformylase from . The analysis was based on docking score, glide energy, interactions type (bond type and distance) and interaction with amino acids. The top 5 flavonoids with best docking score was reported. The results provided for 26 naturally occurring flavonoid shows that they reduce the risk of inflammation, cancer and infectious disease if people have taken in diet continuously. The provided docking data of flavonoids may be useful to synthesis novel drug candidate for the mentioned targets.
已知自然界中的黄酮类化合物具有多种活性，如抗炎、抗菌、抗癌、抗氧化、神经保护、抗HIV活性等。通过26种天然存在的黄酮类化合物与选定的靶点进行分子对接，这些靶点包括COX-2、羟酰基-ACP脱水酶、来自[具体来源未提及]的酪氨酸酶、来自[具体来源未提及]的异麦芽糖酶、人IkB激酶β、人ABC转运蛋白、拓扑异构酶II、拓扑异构酶IV、来自[具体来源未提及]的N-肉豆蔻酰转移酶、来自[具体来源未提及]的肽脱甲酰基酶、来自[具体来源未提及]的多肽脱甲酰基酶。分析基于对接分数、滑行能量、相互作用类型（键型和距离）以及与氨基酸的相互作用。报告了对接分数最佳的前5种黄酮类化合物。对26种天然存在的黄酮类化合物的研究结果表明，如果人们持续摄入含有这些黄酮类化合物的食物，它们可以降低炎症、癌症和传染病的风险。所提供的黄酮类化合物对接数据可能有助于合成针对上述靶点的新型候选药物。
