Roy Soma, Bhattacharya Santanu
School of Applied and Interdisciplinary Sciences, Indian Association for the Cultivation of Science, Kolkata, India.
Department of Organic Chemistry, Indian Institute of Science, Bangalore, India.
J Biomol Struct Dyn. 2023 Nov 3:1-8. doi: 10.1080/07391102.2023.2275184.
Flavonoids, low molecular weight polyphenolic compounds, are important natural products that belong to plant secondary metabolites. They have diverse biomedical applications such as antioxidative, anti-inflammatory, enzyme inhibitory, antimutagenic, anticarcinogenic, aromatase inhibitory effects, etc. Some of the flavonoids have been exported for bindings with certain DNA and tRNA structures both experimentally and computationally. RNA-DNA hybrid (RDH) falls into an important category of noncanonical nucleic acid structures that have many important biological functions. We have investigated the interaction of RDH structures with some of the dietary flavonoids with the aid of computational methods such as docking and molecular dynamics simulation. The presence of the - OH group on the ligand and the availability of a proper binding pocket in the macromolecule are the two main factors driving the binding preference. Thus, this computationally guided report explains the binding of the flavonoids with RDH structures to assist the researchers in designing noncanonical nucleic acid-targeted drug molecules.Communicated by Ramaswamy H. Sarma.
黄酮类化合物是低分子量多酚化合物，是属于植物次生代谢产物的重要天然产物。它们具有多种生物医学应用，如抗氧化、抗炎、酶抑制、抗诱变、抗癌、芳香酶抑制作用等。一些黄酮类化合物已通过实验和计算方法输出，用于与某些DNA和tRNA结构结合。RNA-DNA杂交体（RDH）属于具有许多重要生物学功能的非经典核酸结构的重要类别。我们借助对接和分子动力学模拟等计算方法，研究了RDH结构与一些膳食黄酮类化合物的相互作用。配体上-OH基团的存在以及大分子中合适结合口袋的可用性是驱动结合偏好的两个主要因素。因此，这份计算指导报告解释了黄酮类化合物与RDH结构的结合，以帮助研究人员设计非经典核酸靶向药物分子。由拉马斯瓦米·H·萨尔马传达。
