Antibacterial flavonoids from Tetrapleura tetraptera (Fabaceae) fruit pulp

Tetrapleura tetraptera fruit pulps were extracted, extracts partioned into hexane, ethyl acetate, methanol, n-butanol fractions. n-butanol fraction was chromatographed on gravity liquid columns with silica gel, sephadex LH20 columns, and the preparatory HPLC to obtain pure compounds. Data obtained from NMR and Mass spectroscopic analysis of pure compounds is recorded herein. Pure compounds were assayed for antibacterial activity on ten strains of bacterial both gram-(+) and gram-(-), their MICs and MBC included. Data also developed from Molecular Docking, molecular Dynamics and ADMET studies is represented in this dataset.

本数据集的实验材料为四叶四棱豆（Tetrapleura tetraptera）果肉，经提取后将提取物分离为正己烷、乙酸乙酯、甲醇、正丁醇萃取组分。其中正丁醇萃取组分经硅胶重力液相柱、葡聚糖凝胶LH20（Sephadex LH20）柱与制备型高效液相色谱（preparatory HPLC）分离纯化，得到纯化合物单体。本文记录了对上述纯化合物开展核磁共振波谱（Nuclear Magnetic Resonance, NMR）与质谱分析所得的波谱数据。随后，针对10株革兰氏阳性（Gram-(+)）与革兰氏阴性（Gram-(-)）细菌，对所得纯化合物进行抗菌活性测定，同步记录其最低抑菌浓度（Minimum Inhibitory Concentration, MIC）与最低杀菌浓度（Minimum Bactericidal Concentration, MBC）。此外，本数据集还收录了通过分子对接（Molecular Docking）、分子动力学（Molecular Dynamics）以及ADMET研究所得到的相关实验数据。