The pathogenic Ebola virus (EBOV) causes a potential health risk and global spread. To date, few drugs are available for the treatment of Ebola virus disease (EVD) that allow researchers to use computational methods for designing potential drugs. The developed PHASE-based common six-point pharmacophore hypothesis (AADHPR_1) showed the necessity of two hydrogen bond acceptor features, one hydrogen bond donor feature, one hydrophobic group feature, one positively ionizable and one aromatic ring feature for further designing. We developed best 3D-QSAR models with high regression coefficients for the training (r²>0.82) and test (Q²>0.5) sets for both atoms-based and field-based 3D-QSAR models. The molecule 1A-4 (docking score = –4.711 kcal/mol) was obtained as best docked (SP mode) on Ebola virus envelope glycoprotein (PDB ID-3CSY) as compared with the standards oseltamivir (docking score = –4.39 kcal/mol) and zanamivir (docking score = –3.392 kcal/mol). The obtained ZINC hit ZINC58935541 showed a good docking score of –4.892 kcal/mol. The ZINC58935541 molecule also showed a strong binding affinity towards the receptor cavity of Ebola virus envelope glycoprotein when simulated for 1.2 ns. The good QikProp parameters reflect the fact that this molecule, upon optimization into a lead, might become a good candidate for the treatment of EVD.

致病性埃博拉病毒（EBOV）造成潜在的健康风险和全球蔓延。迄今为止，很少有药物可用于治疗埃博拉病毒病（EVD），这使研究人员能够使用计算方法来设计潜在药物。已开发的基于PHASE的通用六点药效团假说（AADHPR_1）显示了需要进行进一步设计的两个氢键受体特征，一个氢键供体特征，一个疏水基团特征，一个可正电离和一个芳香环特征。我们为训练（r ² > 0.82）和测试（Q ²）开发了具有高回归系数的最佳3D-QSAR模型> 0.5）设置基于原子和基于场的3D-QSAR模型。与标准奥司他韦（对接分数= –4.39 kcal / mol）相比，分子1A-4（对接得分= –4.711 kcal / mol）是与埃博拉病毒包膜糖蛋白（PDB ID-3CSY）最佳对接（SP模式）的分子）和扎那米韦（对接得分= –3.392 kcal / mol）。获得的ZINC命中ZINC58935541显示出良好的对接得分–4.892 kcal / mol。当模拟1.2 ns时，ZINC58935541分子还显示出对埃博拉病毒包膜糖蛋白受体腔的强结合亲和力。好的QikProp参数反映了这样的事实，即该分子在优化为先导后可能会成为治疗EVD的良好候选者。