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212 articles for “docking studies”
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Soursop Phytocompounds as Potential Anticancer Agents: A Molecular Docking Study
Abstract: Objective: According to tumor statistics, there will be a total of approximately 1,958,310 new malignancy cases, that balances to nearly 5,370 cases day by day. Without any questions its clearly evident that cancer is considered as one of the deadliest diseases of mankind. The course of this study emphasizes on computational approach for finding new drug for potential target proteins Bcl-2 (4MAN) and Mcl-1(5FDO) by docking against soursop (Annona Muricata …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 3, 2023 · pp. 18–39 Read article
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Computational Exploration of Bhrijraj-derived Phytochemicals as Potential Anti-inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex
Abstract: The molecular docking analysis was meticulously conducted using state-of-the-art computational tools, notably Chimera and Python. These tools were employed to unravel the complex interactions between the identified phytochemicals from Bhrijraj and the target protein, COX-II. The 3D structures of the phytochemicals were prepared with precision using ChemSketch, ensuring accuracy in the subsequent molecular docking simulations. This rigorous approach enhances the reliability and validity of the findings. This research aims to …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 31–37 Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 17–30 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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In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity
Abstract: Although nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used to treat pain, lower fevers, and control inflammation, they frequently cause gastrointestinal side effects because they inhibit the COX-1 and COX-2 enzymes. Despite their effectiveness and lack of gastrointestinal side effects, selective COX-2 inhibitors have been linked to cardiovascular risks. To find new COX-2 inhibitors that are safer and more effective, this study uses in silico techniques, such as molecular docking and …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 38–55 Read article
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Molecular Docking Studies of Nyctanthes arbor-tristis Phytochemicals for Targeting TNF Receptor in Arthritis
Abstract: Rheumatoid Arthritis is an autoimmune disorder which results in inflammation. Tumor necrosis factor-alpha (TNF-α) is responsible for the progression of inflammatory arthritis by promoting immune cell activation and cytokine release. The present study explores the potential of bioactive compounds derived from Nyctanthes arbor-tristis (Parijat) in modulating TNF receptor activity through molecular docking. Computational methods were employed to evaluate the binding affinity of selected phytocompounds from N. arbor-tristis against the extracellular …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 11–21 Read article
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Exploring the Potential of Allium sativum Phytocompounds as B-Cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study
Abstract: Objective: Acute lymphoblastic leukemia (ALL) is a lymphoid progenitor cell malignancy that could be treated with plant-based drugs, thus alleviating the off-target effects caused by conventional chemotherapy. Since ancient days, Allium sativum has been an integral part of traditional medicine and an excellent antimicrobial, antioxidant, and antiproliferative agent. Hence, this study aims to assess the anti-leukemic potential of A. sativum phytoconstituents as the B-cell leukemia 2 protein (Bcl-2) natural inhibitor …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 53–80 Read article
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A molecular docking study and in silico analysis: targeting the marburg virus protein vp35 using active phytocompounds from alchemilla vulgaris
Abstract: Objective: The Marburg Virus Disease (MVD) is an infectious viral disease originating from African Fruit Bats (Rousettus aegyptiacus) that has become the root cause of a fatal hemorrhaging viral fever. As per reports from the WHO, MVD has claimed the lives of millions of people worldwide, with a disease fatality rate ranging from 24% in initial outbreaks to 88% in recent times owing to a difference in viral strains and …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 2, 2023 · pp. 39–62 Read article
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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 Read article
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Molecular Docking Studies of Wildtype P53 with Damnacanthal and Scopoletin- Phytochemicals Derived from Morinda Citrifolia
Abstract: Cancer is a prominent cause of mortality globally, and it has the potential to impact any region of the body. The tumor suppressor protein P53 plays a significant role in inhibiting tumor growth by regulating DNA repair, inducing cell cycle arrest, promoting senescence, and triggering apoptosis when confronted with genotoxic stress. P53 is found mutated in 50% of cancers where it loses its tumor suppressive properties and gains oncogenic properties …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 20–31 Read article
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3D-QSAR Studies, Molecular Docking and Adme Property Prediction of Mannosyl Triazoles Used as Potent Antiadhesives of Uropathogenic E. coli
Abstract: Urinary tract infections (UTIs) are among the most common infectious diseases, accounting for almost five million cases annually and causing considerable morbidity and mortality. Escherichia coli is a commensal inhabitant of the mammalian large intestine and the most common cause of UTIs in humans. Increasing incidence of antibiotic-resistant E. coli causing up to 95% of these infections, calls for additional therapeutic considerations. In this study, 3D-quantitative structure-activity relationship (3D-QSAR) analysis …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 6, Issue 1, 2016 · pp. 26–33 Read article
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3D-QSAR Studies, Molecular Docking and ADME Property Prediction of 3, 4-dihydroxy Pyrrolidine Derivatives Used as A Potent Glycosidase Inhibitors Against Shiga Toxin
Abstract: Diarrhea is usually brought on by gastrointestinal infection caused by bacteria. The symptoms may range from mild abdominal discomfort to full blown dysentery, characterized by cramps, diarrhea, fever, vomiting, blood, pus, or mucus in stools. The Shiga toxin—a single 30 KDa A-subunit and 7 KDa B-subunit, binding to GB3 on target eukaryotic cells, the stx-receptor complex is internalized and locates with endosomes. In this study, four potent novel glycosidase inhibitors …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 5, Issue 3, 2015 · pp. 29–34 Read article
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Samelisant, an H3 Receptor Agonist as an Anti-Alzheimer Potential – A Pilot Study on Molecular Docking
Abstract: Neurodegenerative diseases have become more prevalent and about 55 million of the population are affected by dementia globally. One of the most important neurodegenerative diseases is Alzheimer’s disease which is known for its effect on memory and cognitive impairment. Alzheimer’s disease (AD) is an area of intense scientific investigation due to its high prevalence and the lack of a definitive cure. Amyloid precursor protein plays a central role in Alzheimer’s …
Published in International Journal of Brain Sciences · Vol. 3, Issue 1, 2026 · pp. 15–26 Read article
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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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Repurposing Liv-52 For Primary Sclerosing Cholangitis: A Computational Docking And Pharmacokinetic Study To Evaluate Its Bile Flow-Regulating Potential
Abstract: Primary Sclerosing Cholangitis (PSC) is a long-term liver disease where the bile ducts become inflamed and scarred over time. This scarring can block the flow of bile, leading to liver damage and, eventually, liver failure. The etiology of PSC remains largely unknown, and current treatment options are limited, highlighting the need for novel therapeutic strategies. This study aims to repurpose Liv-52, a traditional herbal formulation known for its hepatoprotective properties, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 2, 2025 Read article
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Anti-inflammatory Potentials of Various Oxine Compound Series as Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies
Abstract: The present investigation is an exploration of multiple oxine series in inhibiting crucial anti-inflammatory targets such as cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) by employing the Glide module of Maestro 9.1 software for induced fit docking (IFD). The study also focuses in exploration towards the essential pharmacokinetic parameters (QPlogPo/w, QPlogS, predicted aqueous solubility, QPPCaco, QPPMDCK, and percentage of human oral absorption). The study highlighted the …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 3, 2018 · pp. 16–23 Read article
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A Nascent Step towards the Discovery of New Generation Non-Steroidal Anti-inflammatory Agents (NSAIDs): Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Some Chromene Derivatives as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors
Abstract: The current computational research profoundly focuses on the comprehensive based exploration of the anti-inflammatory potential of some novel chromene derivatives against major anti-inflammatory mediators by the utilization of the induced-fit docking (IFD) method of Schrodinger software along with pharmacokinetic profile exploration. The study will positively open new pharmacodynamic applications and avenues as anti-inflammatory agents in the future. Keywords: Anti-inflammatory, chromene, COX-2, docking, LOX, pharmacokineticsCite this ArticleTomy Muringayil Joseph, Debarshi Kar …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 5, Issue 2, 2018 · pp. 30–36 Read article
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Recent Studies Done on Molecular Docking: A Review
Abstract: AbstractIn the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. Keywords: Molecular modelling, docking, scoring function Cite this Article Rahuldeep. Recent Studies …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 4, Issue 2, 2017 · pp. 21–23 Read article
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Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Two Phenanthrene Compound Series as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Edema Reducing Prospects of the Emerging Candidates
Abstract: The existing explorative study involved determining the anti-inflammatory potential of two inter-linked series of phenanthrene compounds against vital targets such as cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) by induced fit docking (IFD) technique, employing the Glide module of Maestro 9.1 software. In addition to it, the comprehensive pharmacokinetic parameters (all 33 critical aspects) were determined using the QikProp module. The study opened avenues for developing …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 5, Issue 3, 2018 · pp. 1–8 Read article
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Pharmacophore mapping, 3D QSAR, docking, and ADME prediction studies of novel Benzothiazinone derivatives
Abstract: Background Tuberculosis is a major public health concern worldwide which is caused by Mycobacterium tuberculosis. DprE1 (Decaprenyl Phosphoryl Ribose 2’- Epimerase) is the most challenging target for development of novel anti- tubercular agents because it is a small protein and located into cytoplasmic membrane. So, novel anti-TB drugs did not bound effectively with it. DprE1 catalyzes the oxidation of the 2’ hydroxyl group of DPR (Decaprenyl Phosphoryl D- Ribose) …
Published in International Journal of Antibiotics · Vol. 1, Issue 1, 2024 · pp. 59–82 Read article