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79 articles for “potential binding affinity”
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Computational Investigation of Phytochemicals Targeting AKT1 for Major Depressive Disorder: A Molecular Docking and ADMET Study
Abstract: Major depressive disorder (MDD) is a prevalent neuropsychiatric condition affecting approximately 280 million individuals worldwide, with women exhibiting a 50% higher likelihood of diagnosis than men. Despite significant advancements in treatment, MDD remains a chronic and relapsing disorder, necessitating the exploration of novel therapeutic interventions. This study focuses on the AKT1 gene, a key player in neuropsychiatric disorders, and investigates its interactions with natural phytochemicals as potential alternatives to conventional …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 2, 2025 Read article
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Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 Read article
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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 Read article
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Exploring the Therapeutic Potential of Phytochemicals in Aloe Barbadensis Miller Through Molecular Docking for Ulcerative Colitis Management
Abstract: Ulcerative colitis (UC) is a chronic inflammatory bowel disease characterized by mucosal inflammation of the colon, often associated with immune dysregulation and oxidative stress. Natural compounds have gained significant attention as alternative therapeutic agents due to their efficacy and minimal side effects. Quercetin, a flavonoid abundantly found in Allium cepa (onion), has demonstrated potent anti-inflammatory and antioxidant properties. This study employs an in silico approach to evaluate the therapeutic potential …
Published in Research & Reviews: A Journal of Pharmacognosy · Vol. 13, Issue 1, 2026 · pp. 06–12 Read article
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Exploring the Therapeutic Potential of Grapeseed Phytoconstituent Through Molecular Docking Analysis for Multiple System Atrophy Treatment
Abstract: Objective: Alpha-synuclein (α-Syn) aggregates are a common neurodegenerative disorder associated with Parkinson’s disease and multiple system atrophy (MSA). As a fruit that is extensively grown, grapes have several pharmacological advantages when it comes to reducing oxidative stress. Research has indicated that grape seed phytoconstituents have a major effect on α-Syn. The objective of this study is to inquire into the pharmacological characteristics and potential therapeutic applications of grape seed derivatives …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 14–26 Read article
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Molecular Docking, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy
Abstract: Cyclin-dependent kinase-2 (CDK-2) is an essential regulator in cell cycle progression and is an important therapeutic target in cancer drug development. In the present study, an integrated computational approach involving molecular docking studies, QSAR modeling, ADMET prediction, and artificial intelligence-based analysis was used to identify pyrazolo-pyrimidine derivatives as potential CDK-2 inhibitors. Based on the molecular docking results, it was found that selected compounds exhibited high binding affinity towards the ATP …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 Read article
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Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations
Abstract: Snakebite envenoming is a neglected health threat impacting millions of people each year especially in tropical and subtropical countries. Ethnomedicinal plants are sources of various bioactive compounds and have been utilised by several tribes across the world for centuries. Aristolochia indica is a perennial herb mentioned in the Indian Ayurveda with a long history of use against snake venom, scorpion venom, fevers, rheumatic arthritis, liver ailments, leishmaniasis etc. The major …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 1, 2026 Read article
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Computational Analysis of Tinospora Cordifolia Phytochemicals as Potential Inhibitors of BRCA1-BRCT Domain Interaction in Breast Cancer
Abstract: Breast cancer is a leading cause of cancer-related deaths worldwide, accounting for a significant proportion of mortality rates among women. Despite current therapeutic approaches, the disease remains characterized by molecular heterogeneity, making it challenging to develop effective treatments. This study explores the potential of Tinospora cordifolia, a medicinal plant, in breast cancer therapy. Guduchi, scientifically known as Tinospora cordifolia, boasts a centuries-long history of use in traditional medicine, with a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 27–37 Read article
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Targeting Dystrophin Restoration and Neuroprotection in Duchenne Muscular Dystrophy: Insights from Withania somnifera
Abstract: Duchenne muscular dystrophy is a genetic disorder. This disease affects men more common than women. Main objective of the present study was to identify the naturally active phytocompounds from Withania somnifera (Ashwagandha). Ashwagandha has a great value in the field of Ayurveda and Indian medicine and is used for treating muscular and neurological disorders. Toxicity prediction, molecular docking, statistical information, drug illness prediction, and Absorption, distribution, metabolism, excretion, and toxicity …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 64–84 Read article
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Computational Investigation of Withania somnifera Compounds Targeting S. pombe SMN YG-Dimer in Spinal Muscular Atrophy: Insights from Molecular Docking Analysis
Abstract: Objectives: The primary objective of this study is to determine the potential of phytochemical constituents of Withania somnifera in treating spinal muscular atrophy, an autosomal recessive genetic neurodegenerative disorder, through computational techniques. To investigate the binding affinity of phytocompound to the target protein S. pombe SMN YG-Dimer through molecular docking. Besides, evaluating the pharmacological attributes of phytochemical constituents to assess their ability as an ideal prospect for developing therapeutic medication. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 39–52 Read article
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Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article
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Pharmacoinformatic Based Screening Of Phytocompound Epigallocatechin Gallate To Identify As A Potential Bcl-2 Inhibitor
Abstract: Objectives: The B-cell lymphoma-2 (Bcl-2) is a protein that is particularly though to be involved in preventing apoptosis. Bcl-2 family members also essential for cancer survival, and its over expression has been linked to tumor genesis, development and resistance to anticancer treatments. The Bcl-2 family of members that inhibit apoptosis is a promising target for the creation of anticancer drugs. Methods: The study was based on computational approach using different …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Screening Phytocompounds of Tinospora cordifolia to Find Potential Drug Targets for Cystic Fibrosis
Abstract: This study aimed to evaluate the therapeutic potential of phytocompounds derived from Tinospora cordifolia in treating cystic fibrosis (CF), a genetic disorder caused by mutations in the CFTR gene that lead to severe respiratory and digestive complications. Phytocompounds were retrieved from the IMPPAT database and subjected to molecular docking simulations using PyRx to assess their binding affinity to the CFTR protein. The top-scoring compounds – sterol, magnoflorine, tembetarine, kaempferol, and …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 3, Issue 1, 2025 · pp. 16–24 Read article
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Synthesis, Spectral Characterization and Computational Studies of Hydrazine Derivative
Abstract: (E)-1-(2,3-dimethoxy benzylidene)hydrazine (2,3-DMBH) is synthesized by condensation reaction. FT-IR, ¹H NMR, ¹³C NMR spectra were recorded for this compound. The synthesized compounds were evaluated as potential drug candidates through ADME analysis and Lipinski’s rule verification. Molecular docking studies against six proteins using AUTO DOCK software showed promising results. Among them, 2,3-DMBH exhibited strong binding affinities, particularly with 3ERT (-5.44 kcal/mol), followed by 5F90, 7E9B, and 3EWD. These findings suggest that …
Published in Emerging Trends in Chemical Engineering · Vol. 12, Issue 2, 2025 · pp. 1–17 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Molecular Docking-Based Analysis of Rauvolfia serpentina Alkaloids Targeting HPV E1 and L1 Proteins for Antiviral Therapeutic Potential
Abstract: Human papillomavirus (HPV) is a major cause of cervical cancer and other epithelial cancers. E1 and L1 proteins are crucial to the virus's lifespan. E1 is a viral helicase that is needed for HPV DNA replication, and L1 is the main structural capsid protein that builds the virion and infects target cells. Going after these proteins is a good way to stop viruses from spreading. In this case, Rauvolfia serpentina, …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 100–113 Read article
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In Silico Screening of Terminalia chebula Phytocompounds as Potential Inhibitors of NTCP and DDB1 in Hepatitis B Virus Infection
Abstract: Hepatitis B virus (HBV) infection is a major global health concern, and chronic carriers are at risk of developing cirrhosis, hepatocellular carcinoma (HCC), and even death. Existing treatments can effectively inhibit viral replication, but they achieve little eradication of the virus because of covalently closed circular DNA (cccDNA) retention. In this investigation, bioactive compounds of Terminalia chebula, a plant known for its hepatoprotective and antiviral properties in traditional medicine, were …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 13, Issue 1, 2026 · pp. 33–44 Read article
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Identification of Promising Lead Compounds from Capsicum annuum Targeting BACE-1 for Alzheimer’s Disease Therapy: A Molecular Docking Study
Abstract: Background: Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people worldwide. Beta-secretase 1 (BACE-1) is an important therapeutic target for AD treatment. Capsicum annuum (CA) is a commonly consumed plant with potential neuroprotective properties. In this study, we aimed to identify potential lead compounds from CA that can target BACE-1 for AD therapy using molecular docking. Methods: A library of 15 compounds from CA was obtained from PubChem, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 40–49 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article