Exploring Flexibility, Intermolecular Interactions and ADMET Profiles of Anti-Influenza Agent Isorhapontigenin: A Quantum Chemical and Molecular Docking Study

被引：15

作者：

Bangaru, Sathya ^{[1
,2
]}

Madhu, Govindammal ^{[1
]}

Srinivasan, M. ^{[2
]}

Manivannan, Prasath ^{[1
]}

机构：

[1] Periyar Univ PG Extens Ctr, Dept Phys, Dharmapuri 636701, Tamil Nadu, India

[2] SSN Coll Engn, SSN Res Ctr, Chennai 603110, Tamil Nadu, India

来源：

HELIYON | 2022年 / 8卷 / 08期

关键词：

Influenza; FT-IR; FT-Raman; UV-Vis; ADMET; SPECTROSCOPIC FT-IR; INFLUENZA-A; PANDEMIC INFLUENZA; DESIGN; RAMAN; OSELTAMIVIR; STRATEGIES; INHIBITORS; INFECTION; VIRUS;

D O I：

10.1016/j.heliyon.2022.e10122

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC50 value of 35.62 and 63.50 mu M respectively. When experimental data are compared to the predicted geometrical parameters and vibrational assignments (FT-IR and FT-Raman), the findings indicated a strong correlation. The absorption bands of pi ->pi* transitions are revealed through UV-Vis electronic properties; this confirms that the IRPG molecule shows strong bands. Through NBO and HOMO-LUMO analysis, the kinetic stability and chemical reactivity of the IRPG molecule were investigated. By using an MEP map, the IRPG's electrophilic and nucleophilic site selectivity was assessed. In a molecular docking investigation, the IRPG molecule shows a stronger inhibition constant and binding affinity for the H1N1 and H3N2 influenza virus. The IRPG molecule thus reveals good biological actions in nature and can be used as a potential therapeutic drug candidate for H1N1 and H3N2 virus A influenza.

引用

页数：51

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