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56 articles for “ADMET”
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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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Integrating Network Pharmacology and Molecular Docking to Assess Rutin’s Pharmacological Properties
Abstract: Objectives: In the present research, the network pharmacology process was applied to determine the underlying mechanism of the pharmacological properties of Rutin. Network pharmacology was utilized to reveal the interactions between medications and the targets of illnesses, and it is capable of completely articulating the complexity between diseases and medications. The identification of diverse drug-target interactions using network pharmacology may be utilized to discover novel medications for difficult conditions like …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 20–33 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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In Silico Docking Analysis to Identify Therapeutic Benzoic Acid Derivatives for Acute Myeloid Leukaemia
Abstract: Background: The study is anchored to initiate subjugation against modern cancer therapy for Acute Myeloid Leukaemia (AML) which involves natural therapeutics as an alternative therapy that would degrade the prospect of adverse side effects along with anti-cancer properties. Objectives: Collate the various characteristics of Giltertinib with natural benzoic acid derivative phytochemicals for a disquisition regarding their similarities and differences in the context of providing adverse side effects. Methods: ADME toxicity …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 50–63 Read article
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Inhibition of PI3K/Akt/mTOR Signaling Pathway by Vitis Vinifera Phytocompounds: A Promising Strategy for Supressing Colorectal Cancer Growth and Metastasis
Abstract: Objectives: Colorectal cancer was not typically identified a few decades ago. Today, with almost 900 000 fatalities each year, it is the fourth most dangerous cancer in the world. Colorectal cancer is responsible for about 10% of all cancer diagnoses annually and cancer-related deaths worldwide. It is the second most common type of cancer in women and the third most common type in men. Incidence and death are roughly 25% …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 64–75 Read article
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Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
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Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies
Abstract: Major depressive disorder (MDD), a globally discussed mental health condition, has drawn significant attention because of its unique and intricate nature. This is marked by the enduring presence of negative emotions stemming from a lack of interest, diminished self-esteem, and excessive rumination. Despite the widespread availability of various antidepressant medications, their effectiveness is hindered by low response rates, prolonged treatment durations, and the prevalence of side effects, such as headaches, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 54–62 Read article
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Anti-hyperglycemia Effects of Plant Secondary Metabolites Towards PKA/CREB Pathway Activation in Diabesity
Abstract: Objective: Diabesity, the amalgamation of diabetes and obesity, presents a significant global health challenge. This research carefully examines how plant secondary metabolites influence glucose regulation in diabetes using the PKA/CREB pathway, paying particular attention to diabesity—the combination of diabetes and obesity. Understanding the complex ways in which these metabolites affect metabolic health will help to identify new treatment approaches for managing diabetes and its associated problems. By conducting a thorough …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 33–50 Read article
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In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease
Abstract: Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 1–13 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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Exploring The Therapeutical Potential Of Pongamia Pinnata For Herpes Simplex Virus Type 1 (HSV-1)
Abstract: Objective: Pongamia pinnata (L.), commonly known as Indian beech or pongam tree, is a tropical plant renowned for its medicinal properties in traditional medicine systems. Extracts derived from various parts of Pongamia pinnata have demonstrated antimicrobial, anti-inflammatory, and immunomodulatory activities. Such attributes make it a compelling candidate for exploring its therapeutic potential against HSV infections. Thymidine kinase is the target protein mostly used in the treatment of HSV1 infections. In …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 15, Issue 1, 2025 · pp. 1–9 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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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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In silico Molecular Docking Analysis of Stephania glabra phytocompounds Targeting Thymidylate Kinase for potential Antituberculosis Activity
Abstract: Tuberculosis (TB) is an infectious disease caused by the bacteria Mycobacterium tuberculosis. It mainly affects the lungs and spreads through the air when a person with active TB in their lungs coughs, sneezes, or spits. This study investigates several bioactive compounds derived from plants to forecast how effective plant-based ligands will be at preventing tuberculosis. The purpose of the study was to use computational techniques to assess the effectiveness of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 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