Computational Analysis of Bacopa monnieri (L.) Wettst. Compounds for Drug Development against Neurodegenerative Disorders

Abstract

Aim: With several experimental studies establishing the role of Bacopa monnieri as an effective neurological medication, less focus has been employed to explore how effectively Bacopa monnieri brings about this property. The current work focuses on understanding the molecular interaction of the phytochemicals of the plant against different neurotrophic factors to explore their role and potential as potent anti-neurodegenerative drugs. Background: Neurotrophins play a crucial role in the development and regulation of neurons. Alterations in the functioning of these Neurotrophins lead to several Neurodegenerative Disorders. Albeit engineered medications are accessible for the treatment of Neurodegenerative Disorders, due to their numerous side effects, it becomes imperative to formulate and synthesize novel drug candidates. Objective: This study aims to investigate the potential of Bacopa monnieri phytochemicals as potent anti-neurodegenerative drugs by inspecting the interactions between Neurotrophins and target proteins. Methods: The current study employs molecular docking and molecular dynamic simulation studies to examine the molecular interactions of phytochemicals with respective Neurotrophins. Further inspection of the screened phytochemicals was performed to analyze the ADME-Tox properties in order to classify the screened phytochemicals as potent drug candidates. Conclusion: Our study provides an in-silico approach toward understanding the anti-neurodegenerative property of Bacopa monnieri phytochemicals and establishes the role of four major phytochemicals which can be utilized as a replacement for synthetic drugs against several neurodegenerative disorders.

Investigating the Neuroprotective and Cognitive-Enhancing Effects of Bacopa monnieri: A Systematic Review Focused on Inflammation, Oxidative Stress, Mitochondrial Dysfunction, and Apoptosis

“…The study applied molecular dynamic simulation and molecular docking to investigate the interactions of bio compounds with neurotrophins and showed that Benzene propanoic acid, vitamin E, stigmasterol, and nonacosane have an excellent binding affinity with their neurotrophins. These results indicate that BM compounds can replace synthetic drugs against neurodegenerative disorders [141].…”

“…BM amplifies free radical scavenging mechanisms and preserves cells in the hippocampus, prefrontal cortex, and striatum, protecting them against cytotoxicity. Furthermore, it decreases lipoxygenase activity, decreases lipid peroxidation, increases GPX activity, and promotes iron chelation [141,161,197,198].…”

Analysis of Phytoconstituents and Antimicrobial Properties of Bacopa monnieri (L.) Against Clinical Pathogen

“…The test for resin showed a negative result. The amino acid test was positive only in the ethanolic extract of B. monnieri 45 .Phytochemical screening investigation indicated that the dry powder of whole plant contains tannin, phlobatannin, saponin, steroid, flavonoid, cardiac glycoside, phenol, carbohydrate, and alkaloid 46 .The B. monnieri whole plant was subjected to preliminary phytochemical analyses, which revealed that it contains tannins, alkaloids, steroids, saponins, glycosides, flavonoids, resins, amino acids, carbohydrates, lipids, fixed oils, proteins, and starch 47 48 .In-silico approaches were used for antineurodegenerative properties of B. monnieri phytoconstituents and the Vitamin E, Benzene propanoic acid, 3,5-bis (1,1-dimethylethyl)-4hydroxy-, methyl ester (BPA), Stigmasterol, and Nonacosane was acted as significant role in several neurodegenerative disorders 49 .Antibacterial activity of Bacopa monnieri plant extract was performed against Staphylococcus aureus and produced an extraordinary zone of inhibition, but more by tetracycline and ampicillin antibiotics 50 .The infections were successfully combatted by all of the evaluated Bacopa monnieri extracts. This study shows that Bacopa monnieri's methanolic extract had a greater inhibitory impact on Klebsiella pneumoniae and Staphylococcus aureus 51 .…”

Exploring the interaction of a potent anti‐cancer drug Selumetinib with bovine serum albumin: Spectral and computational attributes

“…Understanding the molecular interactions that control protein-ligand complexation begins with the computation of binding free energy (ΔGbind) between a protein and its ligand. 28,29 In this work, the binding free energy of protein-ligand complexes was estimated using the widely used molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) methodology. For this, we utilized the gmx_MMPBSA package.…”