Theoretical Investigation of Correlations Between Molecular and Electronic Structure and Antifungal Activity in Coumarin Derivatives: Combining Qsar and Dft Studies

Background Alzheimer's disease (AD) is a multifactorial disorder that gradually destroys wisdom and memory skills. Currently, this disease can only be treated palliatively. However, the molecular mechanisms underlying this condition remain elusive. Therefore, these treatments are inadequate. Current medications can only increase patient warning signs. Chemical structures were drawn using Chemsketch software. Spartan’14 software was used to optimize the structures using density functional theory (DFT). The PaDEL software was used to generate the descriptors. The genetic function algorithm (GFA) and multi-linear regression (MLR) approaches were used to generate the QSAR model. Results In the present study, we performed a computational investigation, molecular docking, and pharmacokinetics analysis of 1,3-dimethylbenzimidazolinone derivatives. The descriptors generated in the model are AATS7i, MATS5p, SpMin7_Bhe, and GATS6c. Compounds 13 and 21 have the best binding scores, 11.2 kcal/mol and 10.8 kcal/mol, respectively, and optimal protein–ligand interactions with AChE. These compounds have brilliant pharmacokinetic and physicochemical properties. Conclusions The model was validated and found to have good internal and external assessment parameters: R2 = 0.937, $$R_{{{\text{adj}}}}^{2}$$ R adj 2 = 0.863, $$Q_{{{\text{cv}}}}^{2}$$ Q cv 2 = 0.788, $$R_{{{\text{test}}}}^{2}$$ R test 2 = 0.756, LOF = 0.0268, $$cR_{{\text{p}}}^{2}$$ c R p 2 = 0.677. In summary, these data suggested that compounds 13 and 21 are promising multifunctional agents against AD.

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Computational and pharmacokinetics studies of 1,3-dimethylbenzimidazolinone analogues of new proposed agent against Alzheimer's disease

Ajala

Uzairu

Shallangwa

et al. 2022

Beni-Suef Univ J Basic Appl Sci

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Chemical Constituents of Sundried Moringa oleifera Leaves Using Maceration and Infusion Extraction Techniques

Lawan Arab,

Myinaga,

Umar

2023

SSRN Journal

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Assessment of Heavy Metal Levels in Potash Samples obtained from Gashua Potash Market (Yan Kanwa), Gashua, Bade LGA of Yobe State

Adamu,

Baffa

2023

SSRN Journal

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Theoretical Investigation of Correlations Between Molecular and Electronic Structure and Antifungal Activity in Coumarin Derivatives: Combining Qsar and Dft Studies

Cited by 10 publications

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Computational and pharmacokinetics studies of 1,3-dimethylbenzimidazolinone analogues of new proposed agent against Alzheimer's disease

Computational and pharmacokinetics studies of 1,3-dimethylbenzimidazolinone analogues of new proposed agent against Alzheimer's disease

Chemical Constituents of Sundried Moringa oleifera Leaves Using Maceration and Infusion Extraction Techniques

Assessment of Heavy Metal Levels in Potash Samples obtained from Gashua Potash Market (Yan Kanwa), Gashua, Bade LGA of Yobe State

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