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36 articles for “docking system”
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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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Computer Aided Drug Designing for Targeted Drug Delivery Systems
Abstract: The discovery and development of a contemporary sedate is widely acknowledged as an extremely difficult task that requires significant resources and effort. Therefore, computer-aided medication design techniques are widely utilized today to increase the productivity of the drug discovery and development process. Among structure-based and ligand-based drug design approaches, both recognized for their efficiency in drug discovery and development, various CADD (Computer-Aided Drug Design) techniques are evaluated based on specific …
Published in Trends in Drug Delivery · Vol. 11, Issue 2, 2024 · pp. 34–41 Read article
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Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 Read article
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Synthesis of Silver Nanoparticles of Cissus Quandrangularis and It’s Virtual Screening Against Gastric Cancer
Abstract: Gastric cancer, also known as stomach cancer, is the third leading cause of cancer-related deaths globally and remains a major health challenge due to its poor prognosis and high mortality, largely attributed to late-stage diagnosis. In this context, plant-based nanomaterials are gaining momentum for targeted therapeutic applications. Cissus quadrangularis, a medicinal plant native to India from the Vitaceae family, is traditionally used for its diverse healing properties. Its stem, in …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 1551–1569 Read article
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A Review on Kaempferol Eye Drops for the Glaucoma Treatment
Abstract: One of the main causes of permanent blindness, glaucoma is defined by gradual damage to the optic nerve, mostly brought on by oxidative stress, neuroinflammation, and high intraocular pressure (IOP). The investigation of herbal alternatives is necessary since current synthetic therapies, such as beta-blockers and prostaglandin analogs, frequently result in ocular discomfort, systemic toxicity, and poor patient compliance. Clitoria ternatea contains kaempferol, a bioactive flavonoid that has shown anti-inflammatory, antioxidant, …
Published in Trends in Drug Delivery · Vol. 12, Issue 2, 2025 · pp. 110–121 Read article
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Modulating Immune System of Mosquitoes with A Novel Salicylate Derivative: A Bioinformatics-Based Study
Abstract: The present study aims to compare the interactions of a novel derivative of salicylic acid, 5-(2-nitroethynl) salicylic acid (5-SANA, salicylic acid nitroalkene), and salicylic acid with the critical residues of mosquito’s juvenile hormone binding protein (mJHBP). Given the better water solubility of 5-SANA and salicylic acid, it is believed that they can interact quicker than the natural substrate, juvenile hormone (JH), with the cavity of mJHBP, a circulating protein in …
Published in Research and Reviews : A Journal of Immunology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
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Exploring Abies grandis phytocompounds potential by in silico analysis targeting on the 5P9J Protein
Abstract: Blood Cancer, also popular with name ‘Hematologic cancer’ have variety of types: Leukaemia, Lymphoma, Myeloma, uncontrolled multiplication of blood cells mainly affecting to bone marrow and blood cells (White Blood Cells). Lymphoma, originating from lymphatic system resulted in uncontrolled growth and instead of normal apoptosis development of tumor. Myeloma, uncontrolled formation of malignant plasma cells leads disrupting production of healthy blood cells. This situation creates variety of diseases like anaemia, …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 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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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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Exploring Phytochemicals from Ricinus Communis for Potential Therapeutic Applications in Rheumatoid Arthritis: An in-Silico Approach
Abstract: Aim: Rheumatoid arthritis (RA) is a long-term autoimmune condition characterized by the immune system mistakenly attacking the joints, leading to swelling, discomfort, and joint deformities. Current management strategies include anti-rheumatic drugs and biologics, which have limitations. This study aims to explore the therapeutic potential of Ricinus communis (castor bean plant) phytochemicals as plant-based therapies for autoimmune conditions, like RA. Methods: Phytochemicals from Ricinus communis were retrieved using the IMPPAT database, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 32–41 Read article
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Synthesis and Characterization of Polymer-Based Benzamide Derivatives with Potential Biomedical Applications
Abstract: The present study explores the synthesis and characterization of polymer-supported benzamide derivatives, focusing on their potential biomedical applications. The use of polymer-supported synthesis offers several advantages, including improved reaction efficiency, ease of purification, and reusability of the support material, making it an environmentally friendly and cost-effective approach. The synthesis involved a stepwise reaction sequence, with polymeric supports facilitating controlled functionalization and ensuring high product purity. These materials have been widely …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 Read article
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Quantitative Structure-activity Relationship in Computer-aided Drug Design: A Review
Abstract: Quantitative Structure-Activity Relationship stands at the forefront of Computer-Aided Drug Design, providing a systematic framework for understanding the relationship between the chemical structure of molecules and their biological activity. The present review delves into the multifaceted realm of quantitative structure-activity relationship methodologies within the landscape of drug discovery. Through an exploration of diverse quantitative structure-activity relationship models, molecular descriptors, validation techniques, and recent advancements, the present article aims to elucidate …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 55–63 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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Computational Biomodeling: Transforming Drug Design with Advanced Simulations
Abstract: Computational biomodeling has emerged as a transformative approach in the field of drug discovery, significantly enhancing the efficiency and precision of identifying and optimizing potential drug candidates. This article explores the various computational techniques utilized in drug design, including molecular docking, molecular dynamics (MD) simulations, free energy calculations, and virtual screening, and examines how these methods collectively contribute to the drug development process. The integration of these advanced simulations allows …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 24–29 Read article
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In silico analysis of Abrus precatorius L. as a potential agonist of PPARγ : A novel approach to the treatment of diabetes
Abstract: Diabetes mellitus is a chronic disorder that is characterized by a lack of insulin secretion by the pancreas or a defect in insulin action, or both. If diabetes is not controlled, over time it can cause damage to blood vessels and nerves, leading to life-threatening complications such as, kidney damage, heart disease and vision impairment. It can also weaken the immune system, making patients more prone to infection. Although treatments …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 Read article