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144 articles for “Docking”
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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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In-Silico Docking of Rubia cordifolia Phytocompounds as Potential MMP-2 Inhibitors for Varicose Vein Management
Abstract: Varicose veins are one of the most common disorders, affecting the vein structure and function of lower limbs, yet there has been no absolute cure found yet. One of the underlying causes for worsening of the condition is the proteolytic activity of MMPs which are a group of enzymes that affect the extracellular matrix (ECM) surrounding the affected veins. Phytocompounds of Rubia cordifolia (Manjishta) were docked against the MMP-2 protein …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 31–42 Read article
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Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management
Abstract: Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 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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In Silico Molecular Docking of Indigofera tinctoria Phytocompounds to Target EGFR/ERK and FGFR/FGF Pathway Proteins Involved in Prostate Cancer
Abstract: Objective: Prostate cancer being the second major cause of cancer-related deaths in males, affects the small walnut-shaped gland below the bladder called the prostate gland. The epidermal growth factor protein (EGFR), cascade protein (ERK), and fibroblast growth factor proteins (FGFR and FGF) are involved in the different signaling pathways that lead to the formation of different products, that are responsible for the progression of cancer and thus can be considered …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 34–56 Read article
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Molecular Docking of Cocculus hirsutus Phytocompounds with the Selective DENV Virus Stereotypes
Abstract: Dengue is a tropical disease with a high infection rate worldwide. Though treatments are available for the symptoms, anti-dengue drugs are unavailable. To tackle this issue, the study aims to shortlist the potential phytocompounds from Cocculus hirsutus medicinal plant, prevalent in South and South East Asia. Using molecular docking and ADME analysis, two potential compounds possessing high drug-likeness are identified namely, Sinococuline and Morphinan.
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 17–29 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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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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Stilbenes: A Molecular Docking and ADMET Analysis Approach on an Emerging Resource for Scavenging Reactive Oxygen Species in the Field of Colon Malignancy
Abstract: Objective: Colon malignancy, also referred to as colon cancer, originates as precancerous polyps in the colon or rectum, which have the potential to thrive and progress into cancerous tumors over time. This study delves into various bioactive compounds (from natural sources like plants) to assess their potential efficacy in inhibiting colon malignancy as compared to conventional methods. Methods: The objective of this study was to employ computational methodologies to evaluate …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 3, 2024 · pp. 29–38 Read article
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Targeting PTPN22 in Arthritis: Molecular Docking and Pharmacokinetic Evaluation of Artemisia vestita Compounds
Abstract: Rheumatoid arthritis (RA) is a long-term autoimmune condition characterized by inflammation of the synovial membrane, commonly resulting in swelling, pain, stiffness, and overall fatigue. Protein tyrosine phosphatase non-receptor type 22 (PTPN22) has been identified as a risk factor linked to various autoimmune diseases, including RA. In the PTPN22 gene, two missense Single nucleotide polymorphisms (SNPs) are associated with autoimmune conditions. The R620W (C1858T, rs247660) variant in exon 14 has been …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 20–31 Read article
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Molecular Docking Analysis of Berberis aristata Phytocompounds as Potential Growth Factor Receptor Blockers in Cancer Therapy
Abstract: Middle-aged and older women are susceptible to breast cancer (BC), a potentially fatal condition. When breast cancer is diagnosed, the median age is 62. Breast cancer diagnoses in women under 45 are comparatively uncommon, whereas the bulk of breast cancer diagnoses occur in women 62 and older. Growth factor receptors are interesting therapeutic targets because of their critical role in the pathophysiology of cancer. Vascular endothelial growth factor receptors (VEGFR-2) …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 1–10 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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Molecular Docking of Abroma augusta Phytocompounds Against Estrogen Receptor Alpha (Er-Α) for the Treatment of Menstrual Disorders
Abstract: Menstrual disorders, including dysmenorrhea (painful menstruation), amenorrhea (absence of menstruation), and irregular menstrual cycles, significantly impact women’s reproductive health and overall well-being. These conditions often arise from hormonal imbalances, inflammation, and uterine dysfunction, necessitating effective therapeutic interventions. Current treatments, such as hormonal therapies (oral contraceptives, progestin-only pills), NSAIDs, and surgical procedures (endometrial ablation, hysterectomy), provide relief but often target symptoms rather than addressing the underlying causes. Consequently, there is a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 · pp. 1–12 Read article
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In Silico Screening and Molecular Docking of Cynodon dactylon phytochemicals against COPD-Associated Proteins
Abstract: Chronic Obstructive Pulmonary Disease or COPD is a pulmonary disease that obstructs airways and alveoli accompanied by respiratory issues like emphysema and bronchitis. This disease is caused mainly by inflammatory responses of the body to foreign particles that enter the respiratory path including tobacco smoke, air pollutants and irritants. The hallmark of COPD is excessive inflammation caused by imbalance in protease anti-protease activity. Proteases like elastase breakdown the ECM of …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 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
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Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis
Abstract: The Ebola virus is a fatal disease that transmits from wild animals to humans. Infected individuals' body fluids such as spit, blood, perspiration, faeces, blood, saliva, breast milk, sperm, or fomites can transmit Ebola. Adhesion to cell membranes and penetration into the host organism are essential aspects in viral growth. The presence of VP24, as well as nucleoproteins and structural proteins, is necessary for nucleocapsid formation and integration. The inhibition …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 62–78 Read article
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Network Pharmacology and Molecular Docking Approach to Reveal the Underlying Mechanisms of Isorhamnetin in the Treatment of Lymphangitis Carcinomatosis
Abstract: Objective: Lymphangitic carcinomatosis (LC) is a tumor that spreads through lung lymphatics and is most commonly seen secondary to adenocarcinoma. In the majority of cases, LC is a result of tumor cells spreading through the lymphatic system. However, approximately 20% of LC cases can be attributed to lymphangitis caused by tumors obstructing lymphatic drainage. This blockage commonly occurs near the lung hilum, where a centrally located mass can cause inflammation …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 1, 2023 · pp. 28–45 Read article
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A Molecular Docking Study: Targetting HIV-1 Integrase Protein Against Selected Phytocompounds from Calophyllum Lanigerum
Abstract: Objectives: The most common form of HIV that causes AIDS is HIV-1. The World Health Organization has estimated roughly 75 million plus HIV-1 infections till date and roughly 40 million deaths (as of 2021). Thus, this study was done to identify natural compounds from Calophyllum lanigerum, a medicinal plant largely endemic to South-East Asia, to inhibit the spread of this disease. It did so by using molecular docking methods, Lipinski …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 43–55 Read article
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Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries
Abstract: Introduction: The Hippo pathway plays a pivotal role in renal disease, with Yes-associated protein (YAP) exhibiting promise for combined treatments. The crucial evaluation of YAP-targeted drug safety and efficacy through preclinical studies is imperative. Additionally, α-SMA and SMAD3 emerge as potential therapeutic targets in renal fibrosis, driving ongoing research toward innovative interventions. Materials and Methods: In the systematic identification of therapeutic secondary metabolites, Anthocyanin derivatives were methodically retrieved from the …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 23–38 Read article