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1-苯甲酰基-4-(苯甲酰氧基)-2,6-二苯基-1,2,5,6-四氢吡啶-3-羧酸异丙酯的合成、光谱、拓扑、 Hirshfeld表面分析及抗新冠病毒分子对接研究

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate.

作者信息

Ramalingam Arulraj, Kuppusamy Murugavel, Sambandam Sivakumar, Medimagh Mouna, Oyeneyin Oluwatoba Emmanuel, Shanmugasundaram Amirthaganesan, Issaoui Noureddine, Ojo Nathanael Damilare

机构信息

Department of Electrical and Computer Engineering, National University of Singapore, 117583, Singapore.

PG & Research Department of Chemistry, Government Arts College, Chidambaram, Tamil Nadu, India.

出版信息

Heliyon. 2022 Oct;8(10):e10831. doi: 10.1016/j.heliyon.2022.e10831. Epub 2022 Oct 2.

DOI:10.1016/j.heliyon.2022.e10831
PMID:36211997
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9526874/
Abstract

Isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) techniques. Hirshfeld surface and topological analyses were conducted to study structural and molecular properties. The energy gap (E), frontier orbital energies (E, E) and reactivity parameters (like chemical hardness and global hardness) were calculated using density functional theory with B3LYP/6-311++G (d,p) level of theory. Molecular docking of IDPC at the active sites of SARS-COVID receptors was investigated. IDPC molecule crystallized in the centrosymmetric triclinic ( ) space group. The topological and Hirshfeld surface analysis revealed that covalent, non-covalent and intermolecular H-bonding interactions, and electron delocalization exist in the molecular framework. Higher binding score (-6.966 kcal/mol) of IDPC at the active site of SARS-COVID main protease compared to other proteases suggests that IDPC has the potential of blocking polyprotein maturation. H-bonding and π-cationic and interactions of the phenyl ring and carbonyl oxygen of the ligand indicate the effective inhibiting potential of the compound against the virus.

摘要

合成了1-苯甲酰基-4-(苯甲酰氧基)-2,6-二苯基-1,2,5,6-四氢吡啶-3-羧酸异丙酯（IDPC），并通过光谱（傅里叶变换红外光谱和核磁共振）技术对其进行了表征。进行了 Hirshfeld 表面和拓扑分析以研究结构和分子性质。使用密度泛函理论在 B3LYP/6-311++G(d,p)理论水平下计算了能隙（E）、前沿轨道能量（E、E）和反应性参数（如化学硬度和全局硬度）。研究了 IDPC 在 SARS-CoV-2 受体活性位点的分子对接。IDPC 分子在中心对称的三斜（ ）空间群中结晶。拓扑和 Hirshfeld 表面分析表明，分子框架中存在共价、非共价和分子间氢键相互作用以及电子离域。与其他蛋白酶相比，IDPC 在 SARS-CoV-2 主要蛋白酶活性位点的结合分数更高（-6.966 kcal/mol），这表明 IDPC 具有阻断多蛋白成熟的潜力。配体的苯环和羰基氧的氢键以及 π-阳离子相互作用表明该化合物对病毒具有有效的抑制潜力。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/3ab74376204f/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/32e33a37c0f5/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/342d936d031e/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/84d9efea5192/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/f166e26d91ae/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/82d77ec49489/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/23f5b7a42ec8/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/5fe59d443c21/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/8be43e944801/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/b2fc4a6e7d6b/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/df0f1e2f23e3/gr11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/01ea3790ba75/gr12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/65e9235aa534/gr13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/29ba7612cb3a/gr14.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2793/9557607/38d22b61825e/gr15.jpg

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