Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

Adindu, Eze A.; Godfrey, Obinna C.; Agwupuye, Eyuwa I.; Ekpong, Bassey O.; Agurokpon, Daniel C.; Ogbodo, Sopuruchukwu E.; Benjamin, Innocent; Louis, Hitler

doi:10.1016/j.chphi.2023.100296

Cited by 33 publications

(1 citation statement)

References 58 publications

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“…The assessment of HOMO-LUMO energy was conducted in accordance with existing literature, where the disparity in HOMO-LUMO energy serves as a fundamental indicator of the chemical reactivity of compound. [43,44] A substantial energy band gap in the HOMO-LUMO implies heightened stability and diminished chemical reactivity due to the energetically unfavourable conditions for accepting an electron into the LUMO or extracting an electron from the HOMO. The compound, with a calculated reactivity value (E=EHOMO-ELUMO = À 0.05083 eV), indicates a comparatively higher reactivity based on the acquired data.…”

Section: Homo-lumo Analysis Of Compound 14mentioning

confidence: 99%

Unveiling of Indanone‐Benzimidazole Hybrids as Anti‐Alzheimer's Agents: Computational and Experimental Studies

Kushwaha,

Das,

Kumar

2024

ChemistrySelect

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The growing concern of Alzheimer's disease underscores the urgent requirement for the development of novel therapeutic agents. In this study, a series of 15 hybrid molecules containing Indanone‐Benzimidazole heterocycles were designed utilizing the molecular hybridization approach. The synthesized molecules were characterized by spectroscopic techniques and their anti‐Alzheimer's behaviour were examined. Biological assessment demonstrated that compounds 14 and 15 exhibited significant reduction of “human” amyloid beta (Aβ) peptide aggregation, expressing on transgenic Caenorhabditis elegans (C. elegans) strain CL4176. These compounds were further evaluated for their AChE inhibitory effects in transgenic C. elegans strain CL2006 and found significant. Molecular docking investigations have elucidated the commendable affinity exhibited by the studied ligands towards the Aβ pentamer (PDB: 2BEG) and acetylcholinesterase (AChE) (PDB: 4EY7). Subsequent to these docking studies, molecular dynamics simulations were conducted, affirming the stability of both ligands in association with the Aβ pentamer and ACh. Additionally, Density functional theory (DFT) calculations were performed by using B3LYP energy level with the basis set 6–311 G (d, p) basis set to correlate with experimental results. Taken together, all these findings evidenced the experimental results and this study sheds light on the anti‐Alzheimer's potential of Indanone‐Benzimidazole hybrids.

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Section: Homo-lumo Analysis Of Compound 14mentioning

confidence: 99%