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54 articles for “drug-target affinity”
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Extrapolations of Periwinkle Secondary Metabolites as Multitarget Inhibitor of Breast Cancer Proteins
Abstract: Objective: Breast cancer is considered one of the most common and dangerous forms of cancer. It is a significant public health issue on a global scale. The study estimates that 10.0 million people will die from cancer this year, and 19.3 million people will develop the disease overall (BC). In this computation approach, nowadays emphasizes new drug discovery, the target protein epidermal growth factor receptor (EGFR) (5UGB), estrogen receptor (ER) …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 36–49 Read article
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Molecular Docking Studies of Nyctanthes arbor-tristis Phytochemicals for Targeting TNF Receptor in Arthritis
Abstract: Rheumatoid Arthritis is an autoimmune disorder which results in inflammation. Tumor necrosis factor-alpha (TNF-α) is responsible for the progression of inflammatory arthritis by promoting immune cell activation and cytokine release. The present study explores the potential of bioactive compounds derived from Nyctanthes arbor-tristis (Parijat) in modulating TNF receptor activity through molecular docking. Computational methods were employed to evaluate the binding affinity of selected phytocompounds from N. arbor-tristis against the extracellular …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 11–21 Read article
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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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A Computational Study to Elucidate the Phytochemicals as An Antagonist Against Pruritis in Psoriasis
Abstract: Objective: Psoriasis is a chronic, non-contagious, auto-immune skin disorder that causes inflammation, pain, and itching in the affected areas. The etiology of this condition is not entirely understood, and while there are treatments available to manage the symptoms, there is currently no cure. The Transient receptor potential cation channel, subfamily Vanillin, member 3 (TRPV3), present in keratinocytes, allegedly had a part in the development of psoriasis-related pain and itching. Specifically, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 49–61 Read article
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In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 Read article
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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 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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CB₁ Reverse Agonists: A Cheminformatic and Patent Landscape Study
Abstract: The endocannabinoid system plays a crucial role in numerous physiological functions, making cannabinoid receptor 1 (CB1) an attractive target for therapeutic development. This review provides a systematic analysis of patent filings from 2019 to 2023 that focus on small-molecule CB1 reverse agonists. It begins with an overview of the endocannabinoid system, highlighting CB1’s involvement in energy balance, pain regulation, and neuroinflammatory processes The main section of the review examines fifteen …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 33–36 Read article
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Targeting Homogentisate Dioxygenase Dysfunction in Alkaptonuria: Investigating Curcuma longa’s Therapeutic Potential
Abstract: Objectives: Alkaptonuria is known to have a faulty gene HGO in the metabolic process. In the present research work, the focus is towards investigating the therapeutic capabilities of the Curcuma longa upon the faulty Homogentisate dioxygenase gene using ligand-protein binding, which would assist in the corrective tyrosine metabolism. Methods: This study is based on the computational approach using different phytochemicals for evaluation of the potency against the abnormal Homogentisate dioxygenase …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 1–11 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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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 Prediction of Multitarget Mechanism of Quinoline and Its Analogs on Phosphoinositide-3-Kinase Pathway Proteins
Abstract: Objective: Phosphoinositide 3-kinases (PI3Ks), the target of rapamycin (PI3K/Akt/mTOR, PAM), are a family of enzymes that play a role in the growth, proliferation, differentiation, motility, survival, and intracellular trafficking of cells, all of which are essential for healthy cellular function and are also connected to cancer. In this study, quinoline and its derivatives were employed to analyze its inhibition activity on the phosphoinositide-3-kinase pathway. Methods: In this work, eight phytocompounds …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 57–76 Read article
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Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article
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Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article