Probing the structural properties, binding mode and intermolecular interactions of herbacetin against H1N1 neuraminidase using vibrational spectroscopic, quantum chemical calculation and molecular docking studies

Bangaru, Sathya; Prasath, M.

doi:10.1007/s11164-021-04408-8

Cited by 18 publications

(9 citation statements)

References 48 publications

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“…6. The strong and weak bands were confirmed through UV absorptions bands of π→π* and n→π* transitions [44][45][46][47]. The π→π* electronic transition bands of IRPG molecule was experimentally observed at 333, 307 and 282 nm and theoretically observed at 349, 311 and 288 nm, these values are closely reliable with each other.…”

Section: Electronic Transition Analysissupporting

confidence: 73%

“…The energy difference between the molecular orbitals (HOMO and LUMO) is known as band gap energy, whereas the molecule which has large energy gap means it is hard molecule and small energy gap means it is soft molecule [44][45][46][47][48]. The band gap energy for IRPG molecule is found to be 3.859 eV which implies that IRPG is soft molecule.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

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

et al. 2021

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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 μM respectively.The computed geometrical parameters and vibrational assignments (FT-IR and FT-Raman) are compared with experimental results, these results exhibits good correlation with each other. UV-Vis electronic property reveals that the absorption bands of π→π* transitions, this authorizes that the bands are very strong in the IRPG molecule. The kinetic stability and chemical reactivity of the IRPG molecule was probed through NBO and HOMO-LUMO analysis. Electrophilic and nucleophilic site selectivity of IRPG was explored through MEP map and Fukui function. In molecular docking analysis, the IRPG molecule exhibits the better inhibition constant and binding affinity for H1N1 and H3N2 influenza virus. As a result, the IRPG molecule exposes virtuous biological deeds in nature and it can be performed as a prospective drug candidate for H1N1 and H3N2 viral A influenza.

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Section: Electronic Transition Analysissupporting

confidence: 73%

Section: Global Reactivity Descriptorsmentioning

confidence: 99%

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

et al. 2021

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“…Figures 2 and 3 display the observed and predicted FT-IR and FT-Raman spectra for IRPG molecule. Sathya et al [ 48 , 49 , 50 , 51 ] also reported this type of plant derivative molecule as this type of value difference because the DFT calculations are taken from gas phase and experimental values are observed from solid phase.…”

Section: Resultsmentioning

confidence: 99%

“…The IRPG molecule's experimental and analytical spectra are shown in Figure 6 . Through UV absorption bands of the π→π∗ and n→π∗ transitions, the existence of the strong and weak bands were validated [ 49 , 50 , 51 , 52 ]. The π→π∗ electronic transition bands of IRPG molecule was experimentally observed at 333, 307 and 282 nm and theoretically observed at 349, 311 and 288 nm, these values are closely reliable with each other.…”

Section: Resultsmentioning

confidence: 99%

“…Band gap energy refers to the energy differential between the molecular orbitals (HOMO and LUMO), where a large band gap energy indicates a hard molecule and a small band gap energy indicates a soft molecule [ 44 , 49 , 50 , 51 , 52 ]. Since the IRPG molecule's band gap energy is observed to be 3.859 eV, it can be presumed that the molecule is a soft one.…”

Section: Resultsmentioning

confidence: 99%

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Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study

Bangaru

Madhu²,

Srinivasan³

et al. 2022

Heliyon

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Anti‐Coronavirus Activity of Certain Herbacetin Derivatives, A Theoretical Study

Rafiee

2024

ChemistrySelect

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Flavonoids are natural products commonly found in the human diet with anti‐viral activity. The electrochemical activity of flavonoids is effective in their inhibitory properties. Herbacetin is an anti‐coronavirus drug from the flavonoid family. To understand structure‐electrochemical activity relations, ab initio calculations on some selected herbacetin derivatives were carried out using Gaussian 09 in B3LYP/6‐311G*. The effect of the position and type of the various substituents in the ring A of the flavone backbone are considered. The oxygen charge density of the hydroxyl group on C8 (O8) in the considered herbacetins was compared using nuclear quadrupole coupling constants (NQCC) calculations. Results showed that the presence of the amino group in the ortho position of O8 has the most significant effect on increasing the charge density of the O8 atom (O8‐NQCC=9.23 MHz). Based on the proposed mechanism of these drugs, ortho‐amino herbacetin is expected to show a significant anti‐coronavirus effect. Comparison of calculated O8‐NQCCs of tangeretin and nobiletin with herbacetin shows that with the replacement of OH with OCH3, the charge density of oxygen atoms decreases (about 2 MHz). Therefore tangeretin and nobiletin have a lower drug effect than herbacetin. Natural bond orbital (NBO) results are in agreement with calculated NQCCs.

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Probing the structural properties, binding mode and intermolecular interactions of herbacetin against H1N1 neuraminidase using vibrational spectroscopic, quantum chemical calculation and molecular docking studies

Cited by 18 publications

References 48 publications

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

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

Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study

Anti‐Coronavirus Activity of Certain Herbacetin Derivatives, A Theoretical Study

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