Abstract

Molecular structure, molecular docking, and vibrational spectra of 2,2′-[1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f-[isoindole 2,6(1H,3H) diyl]]] diacetohydrazide molecule by density functional theory approach as human immunodeficiency virus inhibitory. Despite several investigations into anti-human immunodeficiency virus therapy, human immunodeficiency virus infection remains difficult to treat due to drug resistance. The emergence of new human immunodeficiency virus mutations has resulted in drug rejection versus Food and Drug Administration recommended drugs already in use reduced efficacy against the human immunodeficiency virus. On this basis, the density functional theory approach on B3LYP/6-311G(d,p) levels was used to determine the molecular properties of 2,2′-[1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f-[isoindole 2,6(1H,3H) diyl]]] diacetohydrazide molecule. The geometric analysis values ​​were fitted to the experimental data characterizing the stable structure of the molecule, and the molecular structure (bond length, bond angle and dihedral angle) was then determined. Electronic properties of molecular orbits (the highest occupied molecular orbital and the lowest unoccupied molecular orbital) have been studied. The calculated Fourier transform infrared and hydrogen nuclear magnetic resonance vibrational frequencies agreed well with the experimentally obtained frequencies. The inhibitory ability of the compound under study was evaluated in a molecular docking assay against the human immunodeficiency virus protein. The carbonyl group of the molecule has been shown to be critical for antiviral activity. The high binding energy (−9.40 kcal/mol) also indicates the significant antiviral activity.

摘要

2,2'-[1,3,5,7-tetraoxo-5,7-dihydropyrrolo[3,4-f-[isoindole 2,6(1H,3H) diyl]的分子结构、分子对接和振动光谱]] 双乙酰肼分子通过密度泛函理论方法作为人体免疫缺陷病毒的抑制物。尽管对抗人类免疫缺陷病毒疗法进行了多项研究，但由于耐药性，人类免疫缺陷病毒感染仍然难以治疗。新的人类免疫缺陷病毒突变的出现导致药物排斥，而美国食品和药物管理局推荐的药物已经在使用中，抗人类免疫缺陷病毒的疗效降低。在此基础上，利用 B3LYP/6-311G(d,p) 能级的密度泛函理论方法确定了 2,2'-[1,3,5,7-tetraoxo-5,7-dihydropyrrolo 的分子性质[3,4-f-[异吲哚 2,6(1H, 3H) 二基]]] 二乙酰肼分子。将几何分析值拟合到表征分子稳定结构的实验数据，然后确定分子结构（键长、键角和二面角）。研究了分子轨道（最高占据分子轨道和最低未占据分子轨道）的电子特性。计算得到的傅里叶变换红外和氢核磁共振振动频率与实验获得的频率吻合良好。在针对人类免疫缺陷病毒蛋白的分子对接测定中评估了所研究化合物的抑制能力。该分子的羰基已被证明对抗病毒活性至关重要。高结合能（-9.