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140 articles for “Drug discovery”
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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 Glucagon-like peptide-1 as a Target Protein for Diabetes Mellitus Treatment: Molecular Docking and Pharmacokinetic Analysis of Phytocompounds from Momordica charantia
Abstract: Objective: This study aimed to use molecular docking techniques to explore the potential of GLP-1 (glucagon-like peptide-1) as a target protein for the treatment of diabetes mellitus, a chronic metabolic disease marked by elevated blood glucose levels. Given its crucial role in maintaining insulin secretion and glucose homeostasis, GLP-1 may serve as a future target for diabetes therapy. Method: The study employed a multi-phase method. Initially, protein extraction was carried …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 8–20 Read article
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Antimicrobial Resistance: - A Growing Serious Threat for Global Public Health
Abstract: Antibiotics, among the most significant discoveries of the 20th century, have prevented infectious diseases from claiming millions of lives. However, their widespread use and misuse have created strong selection pressure, enabling microbes to develop antimicrobial resistance (AMR) to many drugs. Over time, AMR has spread primarily through human-to-human contact, both within healthcare settings and in the community. It is driven by a complex interplay of healthcare and agricultural factors, including …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 2, 2026 Read article
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Prediction of Molecular Targets for Anthraquinone and Its Analogs for Treatment of Good Pasteur Syndrome
Abstract: Objective: In order to find prospective molecular targets for the treatment of Good Pasteur Syndrome (GPS), a rare autoimmune disease that affects the kidneys and other organs, computational methods and network pharmacology were applied in this work. The goal of the study is to identify particular human proteins that might interact with anthraquinone and its analogues as well as to uncover potential mechanisms of action by which these drugs might …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Computational Screening of Vitex negundo Compounds for Potential Arthritis Therapies in India
Abstract: Objective: Arthritis is a pervasive medical condition that manifests as inflammation and discomfort within the joints. As of September 2021, arthritis has affected an estimated 180 million people in India, making it a substantial public health concern with a considerable impact on individuals' quality of life and healthcare systems. Therefore, using molecular docking, drug-likeness prediction, and ADME analysis, an effort was made to identify natural compounds from Vitex negundo, which …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 01–18 Read article
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Recent Developments in Structural Genomics: Uncovering Cellular Functions
Abstract: Structural genomics has become a groundbreaking field for understanding cellular functions by revealing the three-dimensional structures of proteins and other biomolecules. This field combines advanced methods like X-ray crystallography, nuclear magnetic resonance spectroscopy, cryo-electron microscopy, and computational modeling to explore the molecular structure and behavior of cellular components. Recent advances have significantly accelerated the pace of structure determination, bolstered by high-throughput methods and artificial intelligence tools like AlphaFold. These developments …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 30–35 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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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 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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The Power of Persuasion: How Social Engineers Exploit Social Media Dynamics
Abstract: Social engineering, the strategic manipulation of individualities through cerebral tactics, thrives on social media platforms, where specific dynamics enhance its impact. This study delves into the styles social masterminds employ to exploit social media, assaying common strategies like phishing, impersonation, misinformation, and emotional prayers. Social media provides rich ground for these tactics through features similar as algorithmic modification, stoner obscurity, and echo chambers, which allow social masterminds to reach and …
Published in Journal Of Network security · Vol. 13, Issue 1, 2025 · pp. 37–44 Read article
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Novel Strategic Framework for AI-Driven Discovery and Development of Smart and Sustainable Polymers in Healthcare
Abstract: The development of new smart and sustainable polymers is emerging as a priority of new health care innovative development, but event before it may be actualized, the usual culprit is the delay and unproductive execution of the old-fashioned R&D efforts. The current paper proposes a strategic plan which will solve all these shortcomings and speed up the material discovery process by using Artificial Intelligence (AI) and Machine Learning (ML). The …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 1535–1550 Read article
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In Silico Molecular Docking of Indigofera tinctoria Phytocompounds to Target EGFR/ERK and FGFR/FGF Pathway Proteins Involved in Prostate Cancer
Abstract: Objective: Prostate cancer being the second major cause of cancer-related deaths in males, affects the small walnut-shaped gland below the bladder called the prostate gland. The epidermal growth factor protein (EGFR), cascade protein (ERK), and fibroblast growth factor proteins (FGFR and FGF) are involved in the different signaling pathways that lead to the formation of different products, that are responsible for the progression of cancer and thus can be considered …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 34–56 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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Revolutionizing Anti-Allergy Medications: A Comprehensive Review of Target Discovery and Medicinal Chemistry
Abstract: Above the past few decades, the prevalence of allergy illnesses has been steadily rising, impacting 20–30% of the world's population. Multiple targets are involved in allergic reactions to infections of the skin, digestive tract, and respiratory system. Developing medications with a good curative efficacy and minimal side effects while utilizing novel multi-targets and processes in accordance with the clinical features of various allergic populations and allergens is the primary challenge …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 1, 2023 · pp. 49–54 Read article
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Quinine: Past, Present, and Future Perspective in Malaria and Autoimmune Disorder
Abstract: Quinine, a natural alkaloid extracted from the bark of the cinchona tree, has traditionally played a key role in treating malaria, a disease caused by parasites of the Plasmodium genus. Since its discovery in the 17th century, quinine has evolved from a rudimentary treatment to an essential component of modern antimalarial therapies. This article explores the historical use of quinine in the fight against malaria, its role in current treatment …
Published in International Journal of Pathogens · Vol. 2, Issue 1, 2025 · pp. 24–33 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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Ecological, Economic, and Medical Roles of Fungi: Insights from Mycology in Addressing Global Challenges"
Abstract: The large and diverse kingdom of fungi is vital to ecosystems, industry, agriculture, and medicine. Due to its ecological and biotechnological value, mycology has grown in importance. Fungi are crucial to natural systems and human life, decomposing organic materials, developing mutualistic interactions with plants, and producing antibiotics and fermented products. Recent advancements in molecular biology and genomics have significantly enhanced our understanding of fungal diversity, physiology, and evolutionary processes. These …
Published in International Journal of Fungi · Vol. 2, Issue 2, 2025 Read article
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Recent Advancements and Comprehensive Review on Hyphenated Techniques
Abstract: Hyphenated techniques represent a powerful class of analytical methods that combine two or more established techniques – typically a separation method with a spectroscopic detection technique – to achieve enhanced analytical performance. First introduced by Hirschfeld in 1980, the term “hyphenation” refers to the online coupling of such methods, enabling more precise, sensitive, and comprehensive analysis of complex samples. These techniques exploit the strengths of individual methods while overcoming their …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 3, 2025 · pp. 37–50 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
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Synthesis and Evaluation of New Coumarin Derivatives for Inflammatory Bowel Disease Against DSS-Induced Acute Ulcerative Colitis Mice Model
Abstract: Objective: The discovery of the now numerous mouse models of intestinal inflammation has increased our understanding of the intestinal inflammation that occurs in inflammatory bowel disorders (IBD). This study aimed to investigate the use of a standardized animal model subjected to coumarin derivative treatment, and the action of synthesized molecule administration of dextran sodium sulphate (DSS)- induced colitis in experimental mice. Materials and Methods: We generated a variety of unique …
Published in Journal of Modern Chemistry & Chemical Technology Read article