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98 articles for “binding affinity”
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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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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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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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Integrative Network Biology Analysis of GSE6011 Uncovers Molecular Signatures in Duchenne Muscular Dystrophy
Abstract: Duchenne muscular dystrophy (DMD) is a rare, severe neuromuscular disorder demonstrated by progressive skeletal muscle deterioration and premature mortality. Despite advances in supportive care, no definitive cure exists, highlighting the need to explore novel molecular targets. The current study aimed to uncover key dysregulated genes and molecular pathways in DMD through a dataset-specific network biology approach. Publicly available microarray data (GSE6011) from DMD quadriceps muscle biopsies of 22 patients and …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 3, 2025 · pp. 36–48 Read article
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Evaluating Andrographis paniculata Phytochemicals as Potential Glioma Therapeutics via Molecular Docking Approach
Abstract: Evaluating Andrographis paniculata Phytochemicals as Potential Glioma Therapeutics via Molecular Docking ApproachGlioneuronal tumors and gliomas are grade I tumors classified by the World Health Organization (WHO). They typically grow slowly and primarily affect infants, children, and teenagers, but can also occur in adults. They mostly cause seizures caused by gangliomas. Most current treatments include surgery and radiotherapy. Since this disease affects children, the current treatments may cause complications. Andrographis paniculata …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 82–93 Read article
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In Silico Screening of Terminalia chebula Phytocompounds as Potential Inhibitors of NTCP and DDB1 in Hepatitis B Virus Infection
Abstract: Hepatitis B virus (HBV) infection is a major global health concern, and chronic carriers are at risk of developing cirrhosis, hepatocellular carcinoma (HCC), and even death. Existing treatments can effectively inhibit viral replication, but they achieve little eradication of the virus because of covalently closed circular DNA (cccDNA) retention. In this investigation, bioactive compounds of Terminalia chebula, a plant known for its hepatoprotective and antiviral properties in traditional medicine, were …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 13, Issue 1, 2026 · pp. 33–44 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, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy
Abstract: Cyclin-dependent kinase-2 (CDK-2) is an essential regulator in cell cycle progression and is an important therapeutic target in cancer drug development. In the present study, an integrated computational approach involving molecular docking studies, QSAR modeling, ADMET prediction, and artificial intelligence-based analysis was used to identify pyrazolo-pyrimidine derivatives as potential CDK-2 inhibitors. Based on the molecular docking results, it was found that selected compounds exhibited high binding affinity towards the ATP …
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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Hemoglobin is the Breath of Life within Our Cells: An Update
Abstract: Hemoglobin is a fascinating protein found in human red blood cells. This specialist protein carries oxygen from your lungs to every cell in your body, functioning as a little delivery system. While hemoglobin’s stronghold on oxygen is necessary, releasing it at the right time is a delicate challenge. This adaptable protein masterfully balances holding on to its oxygen cargo or releasing it swiftly. This article explores how hemoglobin achieves this …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 1, 2024 · pp. 25–31 Read article
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In Silico Identification of Therapeutic Agents for Dengue Virus by Molecular Docking
Abstract: The dengue virus causes serious health issues and a loss of quality of life. Dengue poses a yearly threat to half of the world’s population. The drugs that are based on allopathy are expensive and also exhibit toxic effects on tissues and biological activities. It is also generally accepted that most pharmacologically active drugs, including those derived from medicinal plants, are isolated from natural sources. The present study is directed …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 2, 2026 · pp. 01–14 Read article
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In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 Read article
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Neuro-Symbolic Agentic AI for Autonomous Scientific Discovery: Integrating Deep Reinforcement Learning, Quantum Simulation, and XAI-Audited LLM Hypothesis Generation in Drug Target Identification
Abstract: The exponential growth of multi-omics data and the increasing complexity of disease-associated protein interactomes have rendered conventional drug target identification pipelines computationally and epistemologically inadequate. This paper presents the Neuro-Symbolic Agentic AI for Scientific Discovery (NS-AASD) framework, a unified architecture that cohesively integrates deep reinforcement learning (DRL) exploration strategies, variational quantum simulation (VQS) of protein conformational dynamics, and XAI-audited large language model (LLM) hypothesis generation within an autonomous scientific discovery …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 2, 2026 Read article
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Molecular Docking-Based Analysis of Rauvolfia serpentina Alkaloids Targeting HPV E1 and L1 Proteins for Antiviral Therapeutic Potential
Abstract: Human papillomavirus (HPV) is a major cause of cervical cancer and other epithelial cancers. E1 and L1 proteins are crucial to the virus's lifespan. E1 is a viral helicase that is needed for HPV DNA replication, and L1 is the main structural capsid protein that builds the virion and infects target cells. Going after these proteins is a good way to stop viruses from spreading. In this case, Rauvolfia serpentina, …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 100–113 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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Red Earth Development of a Soil-Based Composite Using Bagasse Ash and Lime: Effects on Plasticity and Compaction Characteristics of Red Earth
Abstract: The concept of sustainable soil composites (SSC) emerges through blending red earth with bagasse ash (BA) and hydrated lime to enhance geotechnical properties and enable productive reuse of agro-industrial waste. Red earth functions as the matrix, BA acts as a fine pozzolanic microfiller, and lime serves as the chemical binder. BA content ranges from 0% to 60%, with 10% identified as optimal; subsequent lime additions from 1% to 5% evaluate …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 1147–1158 Read article