ArticleAMB Express2023
Natural compound targeting BDNF V66M variant: insights from in silico docking and molecular analysis.
Article in AMB Express, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
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- Targeting synaptic plasticity and acetylcholine dysregulation in the medial prefrontal cortex: Rosmarinic acid attenuates Autism-like phenotypes in Shank3BPsychopharmacology · 2026Article
- Computational screening of natural inhibitors against Plasmodium falciparum kinases: Toward novel antimalarial therapies.PloS one · 2026Article
- Neurogenesis and neuroplasticity activities of natural products: therapeutic potential in Alzheimer's disease.Frontiers in pharmacology · 2026Review
- Phytochemicals encouraging neurotrophic pathways: brain-derived neurotrophic factors as molecular targets in depression.Naunyn-Schmiedeberg's archives of pharmacology · 2025Review
- Citronellol silver nanoconjugates as a therapeutic strategy for glioblastoma through computational and experimental evaluation.Scientific reports · 2025Article
- Computational identification and evaluation of novel PD-L1 inhibitors for cancer immunotherapy.Scientific reports · 2025Article
- In vitro investigation of Datura innoxia phytocompounds against Mycobacterium tuberculosis H37Ra strain in association with in silico studies.Scientific reports · 2025Article
- Impact of the CYP27B1 p.R389H mutation on protein stability and function: implications for multiple sclerosis pathogenesis.Scientific reports · 2025Article
- Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches.Scientific reports · 2025Article
- From Synaptic Plasticity to Neurodegeneration: BDNF as a Transformative Target in Medicine.International journal of molecular sciences · 2025Review
- Adoption of an in-silico analysis approach to assess the functional and structural impacts of rpoB-encoded protein mutations on Chlamydia pneumoniae sensitivity to antibiotics.BMC microbiology · 2025Article
- Investigation of Scutellaria Barbata's immunological mechanism against thyroid cancer using network pharmacology and experimental validation.Scientific reports · 2025Article
- Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights.PloS one · 2025Article
- Effects ofMetabolism open · 2024Article
- Investigating the binding affinity, molecular dynamics, and ADMET properties of curcumin-IONPs as a mucoadhesive bioavailable oral treatment for iron deficiency anemia.Scientific reports · 2024Article
- Identification of novel natural compounds against CFTR p.Gly628Arg pathogenic variant.AMB Express · 2024Article
- Article
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Corrections and comments
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Authors and funding
8 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Brain-Derived Neurotrophic Factor (BDNF) is a neurotrophin gene family gene that encodes proteins vital for the growth, maintenance, and survival of neurons in the nervous system. The study aimed to screen natural compounds against BDNF variant (V66M), which affects memory, cognition, and mood regulation. BDNF variant (V66M) as a target structure was selected, and Vitamin D, Curcumin, Vitamin C, and Quercetin as ligands structures were taken from PubChem database. Multiple tools like AUTODOCK VINA, BIOVIA discovery studio, PyMOL, CB-dock, IMOD server, Swiss ADEMT, and Swiss predict ligands target were used to analyze binding energy, interaction, stability, toxicity, and visualize BDNF-ligand complexes. Compounds Vitamin D3, Curcumin, Vitamin C, and Quercetin with binding energies values of - 5.5, - 6.1, - 4.5, and - 6.7 kj/mol, respectively, were selected. The ligands bind to the active sites of the BDNF variant (V66M) via hydrophobic bonds, hydrogen bonds, and electrostatic interactions. Furthermore, ADMET analysis of the ligands revealed they exhibited sound pharmacokinetic and toxicity profiles. In addition, an MD simulation study showed that the most active ligand bound favorably and dynamically to the target protein, and protein-ligand complex stability was determined. The finding of this research could provide an excellent platform for discovering and rationalizing novel drugs against stress related to BDNF (V66M). Docking, preclinical drug testing and MD simulation results suggest Quercetin as a more potent BDNF variant (V66M) inhibitor and forming a more structurally stable complex.
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