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Identification of Herbal Molecules for the Treatment of Alzheimer's Disease Through a Combination of Molecular Docking and In-Vitro Analysis


Affiliations
1 Department of Pharmacy, Shri Jagdishprasad Jhabarmal Tibrewala University, Jhunjhunu 333 001, Rajasthan, India., India
2 Department of Pharmacology, Government College of Pharmacy, Rohru 171 207, Himachal Pradesh, India., India
 

Currently, there is a lack of therapeutic interventions that can modify the development and progression of Alzheimer's Disease (AD). The thorough pathology of AD remains unclear, creating ample opportunities for research aimed at developing innovative therapeutic approaches for managing the disease. The present research involved a literature survey to identify 100 herbal molecules that could potentially be beneficial in inhibiting Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), β-Secretase, and mitigating oxidative and inflammatory stress, as well as neurodegeneration. The herbal molecules were screened against AChE, BChE, and β-Secretase using AutoDock Tools-1.5.6 docking software with Protein Data Bank (PDB) ID 1B41, 1P0I, and 1FKN, respectively. After assessing the docking parameters, it was determined that quercetin, rutin, vitisinol-C, dihydrotanshinone-I, and β-carotene exhibited the strongest potential against their respective protein receptors. Additionally, our in-vitroAChE and BChE assay results showed that quercetin and rutin have the ability to modulate cholinergic pathways associated with AD, thusproviding potential therapeutic benefits. Our in-vitro studies on neurodegeneration revealed that quercetin and rutin exhibit a neuroprotective effect against neurodegeneration induced by HgCl2 , which suggests that they may have a potential role in protecting against neurodegeneration in AD. Nonetheless, additional preclinical investigations are essential to validate the potential effects of these molecules on AD pathogenesis.

Keywords

Acetylcholinesterase, Alzheimer’s Disease, Butyrylcholinesterase, Quercetin, Rutin.
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  • Identification of Herbal Molecules for the Treatment of Alzheimer's Disease Through a Combination of Molecular Docking and In-Vitro Analysis

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Authors

Priyanka Nagu
Department of Pharmacy, Shri Jagdishprasad Jhabarmal Tibrewala University, Jhunjhunu 333 001, Rajasthan, India., India
Amjad Khan A Pathan
Department of Pharmacy, Shri Jagdishprasad Jhabarmal Tibrewala University, Jhunjhunu 333 001, Rajasthan, India., India
Vineet Mehta
Department of Pharmacology, Government College of Pharmacy, Rohru 171 207, Himachal Pradesh, India., India

Abstract


Currently, there is a lack of therapeutic interventions that can modify the development and progression of Alzheimer's Disease (AD). The thorough pathology of AD remains unclear, creating ample opportunities for research aimed at developing innovative therapeutic approaches for managing the disease. The present research involved a literature survey to identify 100 herbal molecules that could potentially be beneficial in inhibiting Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), β-Secretase, and mitigating oxidative and inflammatory stress, as well as neurodegeneration. The herbal molecules were screened against AChE, BChE, and β-Secretase using AutoDock Tools-1.5.6 docking software with Protein Data Bank (PDB) ID 1B41, 1P0I, and 1FKN, respectively. After assessing the docking parameters, it was determined that quercetin, rutin, vitisinol-C, dihydrotanshinone-I, and β-carotene exhibited the strongest potential against their respective protein receptors. Additionally, our in-vitroAChE and BChE assay results showed that quercetin and rutin have the ability to modulate cholinergic pathways associated with AD, thusproviding potential therapeutic benefits. Our in-vitro studies on neurodegeneration revealed that quercetin and rutin exhibit a neuroprotective effect against neurodegeneration induced by HgCl2 , which suggests that they may have a potential role in protecting against neurodegeneration in AD. Nonetheless, additional preclinical investigations are essential to validate the potential effects of these molecules on AD pathogenesis.

Keywords


Acetylcholinesterase, Alzheimer’s Disease, Butyrylcholinesterase, Quercetin, Rutin.

References