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257 articles for “drug-likeness”
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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 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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In-Silico Repurposing of Antipsychotic Drugs Against Novel Protein Targets in Multidrug-Resistant Mycobacterium tuberculosis
Abstract: Multidrug-resistant TB is a growing worldwide health concern, particularly in high-burden areas. Resistance to frontline drugs like isoniazid and rifampicin is caused by mutations in key Mycobacterium tuberculosis proteins. Given the difficulty of developing new antibiotics, medication repurposing offers a good alternative. The potential use of molecular docking to target resistance-associated TB proteins with FDA-approved antipsychotic drugs is investigated in this work. Three proteins were selected: InhA (PDB ID: 5W07), …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 1, 2026 · pp. 49–63 Read article
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A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein
Abstract: Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 14–34 Read article
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Targeting Vasopressin 2 Receptor (V2R) in Renal Cystogenesis by Exploring the Nephroprotective Potential of “Terminalia arjuna”
Abstract: Objectives: Autosomal dominant polycystic kidney disease (ADPKD) is the most common inherited kidney disorder, leading to the formation of multiple cysts in the kidneys. It is a major cause of end-stage renal disease (ESRD), which often requires dialysis or a kidney transplant for survival. This research focuses on identifying potential bioactive compounds derived from natural sources that show promise for drug development targeting the V2R gene. Methods: The naturally occurred …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 14–24 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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The Mycobiome Frontier – Pre & Post 2020 Status: Integrating Fungal Bioactive Compounds, Probiotics, and Antimicrobial Peptides in Modern Therapeutics and Biotechnology.
Abstract: The fungal kingdom represents an indispensable resource in modern therapeutics and biotechnology, offering a diverse array of bioactive compounds, probiotics, and antimicrobial peptides (AMPs). Functional fungal polysaccharides (FFPs), such as beta-glucans, chitin, and mannans, are centrally involved in modulating the human gut microbiota, providing novel therapeutic avenues for chronic conditions including diabetes, neurodegenerative disorders, and cancer. These compounds act as prebiotics, nourishing beneficial bacteria and enhancing metabolic parameters such as …
Published in International Journal of Fungi · Vol. 3, Issue 1, 2026 · pp. 1–11 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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In Situ Investigation of Hemidesmus indicus Phytocompound Extracts as a Therapeutic Target for Acute Myeloid Leukemia
Abstract: Objective: Acute myeloid leukemia (AML) is an apoptotic condition in the hematopoietic system induced by the differentiation and maturation of stem cells into erythrocytes, and leukemic cell proliferation is suppressed as the PI3K-Akt-mTOR pathway is pharmacologically targeted with certain inhibitors. As a result, in silico molecular docking of compounds against AML receptors, CTMP, was used in computational research on Hemidesmus indicus to uncover therapeutic phytochemicals for AML. Thus, this study …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 38–53 Read article
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CRISPR, Recombinant DNA, and LAMP-Based Platforms for Monkeypox: Emerging Tools for Diagnosis and Therapeutic Development
Abstract: Monkeypox, a zoonotic viral infection caused by the Monkeypox virus of the Orthopoxvirus genus, has recurred as a worldwide public health concern after recent outbreaks outside of its classical endemic areas in Central and West Africa. The resurgence has demanded a thorough reassessment of its epidemiology, mode of transmission, and clinical presentation. In light of these challenges, recombinant DNA technology (rDNA) has emerged as a candidate for developing vaccines, diagnostics, …
Published in International Journal of Virus Studies · Vol. 3, Issue 1, 2026 · pp. 7–28 Read article
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Accelerate Drug Development with Pharmacokinetic Softwares
Abstract: During continuously evolving technologies and mechanized equipments, there has been a tremendous growth in the pharmaceutical sector over the past few decades. New technologies, software, devices, and techniques are being developed or researched upon with each passing day. By leveraging pharmacokinetic software, researchers can efficiently analyze vast datasets from preclinical and clinical studies, extracting actionable insights that inform decision-making early in the development cycle. This predictive capability not only accelerates …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 11, Issue 3, 2024 · pp. 1–8 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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Molecular Docking and Pharmacokinetic Profiling of the Phytocompounds of Jatropha curcas as Antagonist for Salmonella typhi
Abstract: Background: Typhoid is an infection caused by the Gram-negative bacterium, Salmonella enterica serovar typhi. The study assessed the potential use of Jatropha curcas as a typhoid fever therapy alternative to traditional medications. The ability to uncover novel drug indications for currently available medications using in silico methods has increased thanks to the wealth of pharmacological and biological knowledge that is available. Objective: In this study, we assessed the potential inhibitory …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 1, 2023 · pp. 67–81 Read article
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Multiple Sclerosis: A Brief Overview of the Disease, Its Pharmacotherapy
Abstract: Multiple Sclerosis is an autoimmune disorder mostly affecting individuals aged between 20-40. In this disorder, the optic, vertebral, and central nervous system nerves are primarily impacted. It is a neurological condition that worsens over time and is characterized by inflammation and the breakdown of the sheath that surrounds and shields the nerve fiber. Common symptoms may include muscle weakness, numbness, tingling, fatigue, vertigo, tremor, vision complications, pain, Lhermitte sign, sexual …
Published in International Journal of Brain Sciences · Vol. 1, Issue 1, 2024 · pp. 13–18 Read article
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Rethinking Type-1 Diabetes Treatment: Emerging Medicines Based on AAT Therapy and C-peptide Preservation Therapy
Abstract: The increasing number of cases, especially in the younger age group, along with the lack of accessible clinical solutions, make Type-1 Diabetes (T1D) a growing global health concern. While gene therapy and transplantation approaches are promising avenues, their excessively high costs and logistical difficulties make them inaccessible to the majority and can impose a financial burden on those suffering from it, adding to the challenges already faced by these advanced …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 14, Issue 3, 2024 · pp. 19–29 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 Read article
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Evaluating the therapeutic effects of Asystasia gangetica (Chinese violet) on the chronic respiratory condition- Asthma
Abstract: Asthma is a chronic condition affecting the respiratory system. Its symptoms affect the immune pathways via helper T-cells. The plant Asystasia gangetica is prevalent throughout tropical regions around the world. It has been used in some herbal remedies to relieve symptoms of asthma. This study used computational techniques to assess the effectiveness of several phytocompounds present in A. gangetica in relieving symptoms of Asthma. Three proteins associated with asthma, namely …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 1, 2025 · pp. 15–21 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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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