Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach

Lakhera, Shradha; Devlal, Kamal; Rana, Meenakshi; Çeli̇k, İsmail

doi:10.1007/s11224-022-01981-5

Cited by 21 publications

(5 citation statements)

References 46 publications

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“…Various natural compounds belonging to different chemical classes have been reported to exhibit inhibitory effects on acetylcholinesterase and butyrylcholinesterase enzymes. Several studies have demonstrated the potential of polyphenols as potent anti-cholinesterase agents [ 28 ]. In a recent study by Liu [ 20 ], the authors demonstrated significant anti-Alzheimer’s disease potential by testing a variety of bioactive compounds from A. membranaceus , which was also confirmed by molecular docking targeting the AChE enzyme.…”

Section: Discussionmentioning

confidence: 99%

Anti-Cholinergic Effects of the Phenolic Extract from the Astragalus crenatus Plant: A Computational and Network Pharmacology Study

Lekmine,

Benslama,

Tahraoui

et al. 2024

Pharmaceuticals

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Investigations into cholinesterase inhibition have received attention from researchers in recent years for the treatment of Alzheimer’s disease. Cholinesterase enzymes, namely, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), hold pivotal significance in Alzheimer’s disease (AD) treatment. In this study, we utilized the ethanolic extract of Astragalus crenatus followed by liquid chromatography–electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) to separate and identify at least 21 compounds in the extract. Rosmarinic acid exhibited the highest concentration (96.675 ± 1.3 mg/g extract), succeeded by hesperidin (79.613 ± 1.2 mg/g extract), hesperetin (75.102 ± 1.4 mg/g extract), rutin (68.156 ± 1.6 mg/g extract), chlorogenic acid (67.645 ± 1.5 mg/g extract), fisetin (66.647 ± 2.3 mg/g extract), and hyperoside (63.173 ± 1.5 mg/g extract). A. crenatus extract efficiently inhibited both AChE and BChE activities in a dosage-dependent manner. Molecular docking was employed to scrutinize the anticholinesterase mechanisms of the identified phytocompounds. Notably, a network pharmacology analysis was executed for the most efficacious compound. Based on binding energies, hesperidin emerged as the most potent inhibitor against both AChE and BChE, exhibiting scores of −10.5 Kcal/mol and −9.8 Kcal/mol, respectively. Due to its dual inhibition of AChE and BChE activities, hesperidin from Astragalus crenatus holds promise for the development of novel therapeutics aimed at neurological disorders, particularly AD.

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Section: Discussionmentioning

confidence: 99%

Anti-Cholinergic Effects of the Phenolic Extract from the Astragalus crenatus Plant: A Computational and Network Pharmacology Study

Lekmine,

Benslama,

Tahraoui

et al. 2024

Pharmaceuticals

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“…The molecular electrostatic potential (MEP) surface and counterplots were plotted for each combination to spot the moieties behaving as nucleophilic and electrophilic sites. The Koopman's set of identities mentioned below were used for calculating the global reactivity describing parameters band gap (ΔE), ionization potential (IP), electron a nity (EA), chemical potential (CP), electronegativity (χ), chemical hardness (η), softness (S), electrophilicity index (ω), electropositive index (ω + ), and electronegative index (ω − ) [26,27]:…”

Section: Methodsmentioning

confidence: 99%

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

Lakhera,

Rana,

Devlal

2024

J Mol Model

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The present study accounts for the quantum chemical and nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin. Three different complexes were designed, surface interaction (adsorption) and two by connecting both molecules with πbridge benzene and biphenyl. The amino and carboxyl groups were observed to behave as strong donor and acceptor sites in all the complexes. The band gap of the adsorbed complex was found more suitable. The absorption wavelength and intensity both were seen to increase with the increase in the number of benzene rings in the π-bridge. The chemical reactivity was established by the global reactivity descriptors. The values of rst and second-order hyperpolarizability suggest the improved nonlinear optical responses of the introduced complexes. Additionally, the negative value of second-order hyperpolarizability suggests the possibility of the occurrence of reverse saturable absorption in these combinations. The reported work gives theoretical insights into the nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin.

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“…But, the value of EA in the considered solvents was less as compared to the gas phase. The CP is the potential that a molecule has for the intra and intermolecular charge association [38]. The more negative value of CP shows the chemical activity of the complex as compared to the probe PABA.…”

Section: Molecular Orbitals Analysismentioning

confidence: 99%

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

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The reported study is motivated by our previously done experimental demonstration of the optical limiting behavior of para-aminobenzoic acid and enhanced nonlinear optical responses of compounds with Ag3 nanoparticle complex. The present study is a theoretical insight into the nonlinear optical responses of para-aminobenzoic acid adsorbed with Ag3 trimer. The enhancement in the optical nonlinearity of the para-aminobenzoic acid after the adsorption of the silver trimer (Ag3) was accounted for in the present study. The density functional theory was used to establish the occurrence of the intra and intermolecular charge transfer between the donor and acceptor moieties of the para-aminobenzoic acid and Ag3 trimer. The molecular electrostatic potential surface and inter-fragment charge transfer analysis were used to establish the donor nature of the Ag3 trimer, amino group, and acceptor of the carboxyl group. The absorption spectra and Fourier-transform infrared spectra were used to account for the electronic and vibrational modes. The value of first-order hyperpolarizability of para-aminobenzoic acid and Ag3 complex was observed to increase by six times that of para-aminobenzoic acid. The high value of first-order hyperpolarizability shows the potential nonlinear optical activity of para-aminobenzoic acid adsorbed with Ag3 trimer. The presented study forms a strong base for experimental demonstration of the nonlinear optical activity of the PABA and the silver nanoparticles and the experimental work will be done in the near future for the NLO responses and optical limiting activity of PABA combined with silver nanoparticles.

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Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach

Cited by 21 publications

References 46 publications

Anti-Cholinergic Effects of the Phenolic Extract from the Astragalus crenatus Plant: A Computational and Network Pharmacology Study

Anti-Cholinergic Effects of the Phenolic Extract from the Astragalus crenatus Plant: A Computational and Network Pharmacology Study

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

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