Bio-statistical Analysis of Orexinergic Receptor Interactions Data Set

This dataset contains molecular docking results of 124 neem (Azadirachta indica) phytochemicals against human orexinergic receptors OX2 (PDB ID: 4S0V) and OX1 (PDB ID: 6V9S), alongside reference ligands Suvorexant (4S0V) and [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone (6V9S). Docking was performed using AutoDock Vina, yielding binding energies (kcal/mol) for each compound-receptor pair against human orexinergic receptors OX2 (PDB ID: 4S0V) and OX1 (PDB ID: 6V9S), alongside reference ligands Suvorexant (4S0V) and [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone (6V9S).

本数据集包含124种印楝（Azadirachta indica）植物化学成分针对人类食欲素能受体OX2（PDB编号：4S0V）与OX1（PDB编号：6V9S）的分子对接结果，同时附带对应受体的参考配体：苏沃雷生（Suvorexant，对应PDB条目4S0V）以及[(2S)-2-[(2S)-丁-2-基]-4-(5-氯-1,3-苯并恶唑-2-基)-1,4-二氮杂环庚烷-1-基][5-甲基-2-(2H-1,2,3-三唑-2-基)苯基]甲酮（对应PDB条目6V9S）。本实验采用AutoDock Vina软件完成分子对接，为每一组化合物-受体对计算得到了针对人类食欲素能受体OX2（PDB编号：4S0V）和OX1（PDB编号：6V9S）的结合能（单位：千卡/摩尔），相关数据亦涵盖上述参考配体的对应对接结果。