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175 articles for “Lead compound.”
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Identification of Promising Lead Compounds from Capsicum annuum Targeting BACE-1 for Alzheimer’s Disease Therapy: A Molecular Docking Study
Abstract: Background: Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people worldwide. Beta-secretase 1 (BACE-1) is an important therapeutic target for AD treatment. Capsicum annuum (CA) is a commonly consumed plant with potential neuroprotective properties. In this study, we aimed to identify potential lead compounds from CA that can target BACE-1 for AD therapy using molecular docking. Methods: A library of 15 compounds from CA was obtained from PubChem, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 40–49 Read article
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A Valuable Insight into the Microwave Heating Vs Conventional Heating for Fused Heterocyclic Nucleus Synthesis
Abstract: This paper includes comparison between the microwave synthesis and conventional synthesis for fused heterocyclic nucleus. This comparison shows that’s microwave irradiation take less time than conventional heating. And also gives more resultant product than conventional heating. Now a day’s microwave irradiation is widely used for synthesis because it gives purity product or it has low operating cost. The technique can use to synthesize large number of organic molecules with safe, …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 11, Issue 1, 2020 · pp. 1–4 Read article
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Unveiling the Role of Lead Molecules in CADD: A Systematic Review
Abstract: The word "medicate plan" alludes to the objective creation of modern drugs. Arbitrary screening of engineered compounds, engineered of organically dynamic compounds based on actually happening drugs, amalgamation of basic analogs of actually happening lead particles, and usage of the bioisosteric hypothesis are a few of the strategies that have been utilized. As a result, the most recent drift in medicate plan is to either completely enhance a lead or …
Published in International Journal of Membranes · Vol. 1, Issue 1, 2024 · pp. 37–43 Read article
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Exploring Potential Phytochemicals for Myasthenia Gravis Treatment: A Molecular Docking and ADME Analysis Approach
Abstract: Objective: Muscle feebleness and exhaustion derived from a disruption in neuromuscular transference are hallmarks of the crippling autoimmune disease myasthenia gravis (MG). The drawbacks of the current MG therapy options are frequently partial efficacy and adverse effects. To investigate the potential of phytochemicals in MG control, in this work we integrated molecular docking with ADME (absorption, distribution, metabolism, and excretion) analysis using a computer method. We identified molecules exhibiting favorable …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 1–13 Read article
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Ethanolic Extract of Hemigraphis Colorata Leaves: Extraction, Phytochemical Screening, and in Vitro Evaluation of Antiulcer Activity
Abstract: This study aims to extract the phytochemical constituents and in-vitro evaluation of antiulcer activity of Hemigraphis colorata (Acanthaceae) Commonly known as red flameivy, belongs to the family Acanthaceae. Used to advance pee, checkhemorrhage, stopdysentery, treat veneral sicknesses and to recuperate hemorrhoids. Preliminary phytochemical screening revealed the presence of the leaves contain flavonoids, polyphenols, tannins, high potassium and low sodium levels; stem contains saponins and tannins, roots contain flavonoids and polyphenols. …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 13, Issue 1, 2022 · pp. 1–6 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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Natural Products: A Prospective Tactic to Unite Nature and Disease
Abstract: The most primitive and effective method from pre-historic time to heal injuries, cure disease and relieve suffering; is treatment with the help of plants extract. Resistance to anti microbial agents has lead to treatment failure and the shift of medical care from orthodox to herbal medicine. Most of the herbal medicines in use await validation of their claimed effects and possibly the development of novel antimicrobial drugs from them. Every …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 5, Issue 3, 2015 · pp. 35–38 Read article
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Preparation, Categorization and Anticancer Study of Novel Bicyclic Compounds from Various Types for (Five and Six)- Membered Ring
Abstract: The characteristics of ring systems change in the presence of functional groups, but in some cases, elements that are considered functional groups can be classified within the same ring. Compounds that contain only carbon and hydrogen are called homogeneous rings, while those that contain other elements are called heterogeneous rings. The atom substituted in place of the carbon atom is referred to as a heteroatom. Generally, the heterocyclic atom is …
Published in Journal of Catalyst & Catalysis · Vol. 12, Issue 3, 2025 · pp. 18–30 Read article
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In-silico screening of phytochemicals for identification of an alternative therapy for thyroid cancer
Abstract: Thyroid cancer remains a significant health concern globally, necessitating the exploration of novel therapeutic alternatives to improve treatment outcomes. This study targets COT kinase (Cancer Osaka Thyroid Kinase), a protein implicated in the progression of thyroid cancer, using molecular docking methods with various phytochemicals to identify potential therapeutic compounds. PyRx and Discovery Studio were employed to evaluate the interactions and binding affinities of a diverse set of natural compounds with …
Published in International Journal of Toxins and Toxics · Vol. 2, Issue 2, 2025 · pp. 31–55 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 · pp. 13–24 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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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 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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A Comprehensive Review on Pharmacological Properties of Coumarins
Abstract: Coumarins are a diverse group of secondary metabolites found in a variety of plant species (over 1200 different coumarins have been identified from natural sources, especially plants), as well as in fungi and microorganisms. Coumarin is a simple, widely occurring chemical structure in nature, present in many plants, fungi, and bacteria. In recent years, these natural compounds have attracted growing interest from the scientific community due to their broad spectrum …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 12–17 Read article
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Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
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Modulation of Receptor Proteins: A Recent Paradigm in Drug Discovery and Target
Abstract: The main aim in drug discovery is to design different ligands those work on specific drug targets. However, various effective drugs work through the modulation of many proteins than single target. Advancement in system biology are establishing a phenotypic strength and a network structure, which suggests that, the excellent selective compounds may be performed less than desired clinical efficacy in comparison to multi-target drugs. In this new appreciation of the …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 5, Issue 1, 2018 · pp. 14–24 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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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 Read article
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A Review of Drug Design Techniques Assisted by Computers to Combat Diabetes
Abstract: Diabetes mellitus is a global health concern characterized by chronic hyperglycemia and associated complications. The creation of innovative medicines with enhanced efficacy and safety profiles continues to be a top focus, notwithstanding improvements in treatment. A useful method in drug development, computer-aided drug design (CADD) makes it easier to identify possible therapeutic candidates and optimise lead molecules. An extensive synopsis of CADD tactics used in the fight against diabetes is …
Published in Emerging Trends in Personalized Medicines · Vol. 2, Issue 1, 2025 · pp. 1–10 Read article
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Zebrafish in Drug Research: Decoding Biological Mechanisms and Finding Novel Therapeutic Targets
Abstract: The zebrafish, scientifically known as Danio rerio, is a powerful model organism in biological research because of its favorable traits, which include rapid development, genetic tractability, and transparent embryos. Zebrafish were first identified for their use in studies of vertebrate development, but they have since spread to a variety of disciplines, such as pharmacology, clinical research as a disease model, and most notably, drug development. Zebrafish have emerged as a …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 3, 2025 · pp. 1–8 Read article