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33 articles for “Binding energy”
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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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In Silico Pharmacological Evaluation of Certain Commercially Available Terpenoids As Αlpha-Amylase Inhibitors for The Management of Diabetes Mellitus.
Abstract: The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. …
Published in Research and Reviews : Journal of Computational Biology Read article
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Theoretical Study of Z = 122 Nuclei
Abstract: We used atomic nuclei with proton number Z = 122 to calculate bulk properties within the relativistic mean field (RMF) theory. We utilized the force parameters recognized as NL3 in our calculations. We extend our calculation to isotopic series of Z = 122 and analyses the theoretical outcomes. A whole isotopic chain of nuclei with atomic number 𝑍 = 122 Z=122 is included in our inquiry, enabling a methodical examination …
Published in Journal of Nuclear Engineering & Technology · Vol. 16, Issue 1, 2026 · pp. 1–9 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Multi-Target Molecular Docking of Anantmul (Hemidesmus indicus) Compounds for Tay-Sachs Disease Treatment
Abstract: This research aimed to study the effects of the plant Anantmul (Hemidesmus indicus) in the treatment of Tay-Sachs disease using molecular docking studies. Tay-Sachs disease is a neurodegenerative autosomal recessive disorder caused due to accumulation of the molecule GM2 ganglioside which is caused due to lack of enzyme Beta Hexosaminidase which breaks down GM2 Ganglioside. Anantmul (Hemidesmus indicus) is a an ayurvedic plant used in the Indian subcontinent that has …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 61–69 Read article
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Hierarchical Computational Modeling of Physical Structure Across Quark, Nuclear, and Atomic Scales
Abstract: We present a modular, multi-scale computational framework that integrates physical modeling and visualization across quark, nuclear, and atomic scales within a unified pipeline. Developed to address the traditional fragmentation between sub-nucleonic, nuclear, and electronic representations, the system provides a continuous data flow and visualization bridge spanning from femtometers to ångströms. The framework consists of three primary modules: a particle-level module illustrating nucleons as confined quark-triplets with effective flux-tube geometries; a …
Published in Research & Reviews : Journal of Physics · Vol. 15, Issue 1, 2026 Read article
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Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management
Abstract: Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 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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Computational Molecular Docking Studies to Design Novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)-1H- indol-5-ol Derivatives for Estrogen Receptor Alfa in AF-2 Domain
Abstract: The present manuscript describes the designing of novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)- 1H-indol-5-ol derivatives as specific estrogen receptor alfa modulators and their screening by docking studies to determine the binding interaction for the best-fit conformations in the binding site of the ERα receptor. Based on the results of docking studies, the selected ligands reveal the all- important functional groups of the ligands that interact with active amino acid residues in the …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 12, Issue 3, 2025 · pp. 15–49 Read article
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In Silico Docking Analysis to Identify Therapeutic Benzoic Acid Derivatives for Acute Myeloid Leukaemia
Abstract: Background: The study is anchored to initiate subjugation against modern cancer therapy for Acute Myeloid Leukaemia (AML) which involves natural therapeutics as an alternative therapy that would degrade the prospect of adverse side effects along with anti-cancer properties. Objectives: Collate the various characteristics of Giltertinib with natural benzoic acid derivative phytochemicals for a disquisition regarding their similarities and differences in the context of providing adverse side effects. Methods: ADME toxicity …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 50–63 Read article
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Molecular Docking Studies of Wildtype P53 with Damnacanthal and Scopoletin- Phytochemicals Derived from Morinda Citrifolia
Abstract: Cancer is a prominent cause of mortality globally, and it has the potential to impact any region of the body. The tumor suppressor protein P53 plays a significant role in inhibiting tumor growth by regulating DNA repair, inducing cell cycle arrest, promoting senescence, and triggering apoptosis when confronted with genotoxic stress. P53 is found mutated in 50% of cancers where it loses its tumor suppressive properties and gains oncogenic properties …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 20–31 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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A Review of Properties of Geopolymer Concrete
Abstract: The growing need for concrete around the world has led to both more concrete being made and more of it being used. Carbon dioxide is released into the atmosphere when regular Portland cement is made, which contributes to global warming (OPC). because concrete that is good for the environment needs new kinds of binders. Using different binders could cut down on the energy needed to make traditional concrete and the …
Published in Journal of Polymer & Composites · Vol. 11, Issue 4, 2023 · pp. 60–69 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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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
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Hybrid Polymer Nanocomposites with Enhanced Dielectric and Optical Properties for Wireless Communication Systems
Abstract: The incorporation of nanofillers into polymer matrices offers a promising approach to enhancing the multifunctional properties of composite materials. This study examines the effect of nanofiller concentration on the dielectric performance, mechanical strength, thermal stability, optical absorbance, and electromagnetic interference (EMI) shielding effectiveness of polyvinylidene fluoride (PVDF)-based nanocomposites. Titanium dioxide (TiO₂) and zinc oxide (ZnO) nanofillers were incorporated at varying concentrations to assess their influence on material properties. EMI shielding …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 518–549 Read article
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From Waste to Strength: Hybrid Binder Approach for Sustainable M25 Concrete
Abstract: The growing demand for concrete in infrastructure development has led to increased cement consumption, raising serious environmental concerns due to high energy use and carbon dioxide emissions correlated with cement manufacturing. In this context, the use of industrial residues as partial substitutions for cement has achieved deep focus as a sustainable construction strategy. The current investigations experimentally explore the strength and quality performance of concrete produced using a hybrid binder …
Published in Journal of Construction Engineering, Technology & Management · Vol. 16, Issue 1, 2026 · pp. 24–32 Read article
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Advancements In Energy Storage Materials Are Overcoming Challenges and Shaping Future Innovations
Abstract: The pursuit of efficient energy storage technologies is critical for advancing renewable energy systems and improving the performance of electric vehicles. This review emphasizes the synergistic contributions of polymers and composite materials in phase change materials (PCMs), zinc-based batteries (ZnBs), lithium-ion batteries (LIBs), and graphene-based systems. PCMs, particularly polymer-encapsulated and polymer-stabilized composites, demonstrate a remarkable ability to store and release thermal energy, enabling improved thermal management and operational stability. In …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 704–723 Read article
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AI-Based Discovery of High-Performance Energy Storage Polymer Composites: A Comprehensive Review
Abstract: The accelerating global demand for high-performance energy storage systems has stimulated significant research into advanced polymer composites as next-generation electrolytes, electrode binders, and functional membranes for batteries, supercapacitors, and photovoltaic devices. However, the vast compositional and structural design space of polymer materials presents formidable challenges for conventional trial-and-error discovery strategies, which remain slow, costly, and biased by prior expert knowledge. Machine learning (ML) and artificial intelligence (AI) have emerged as …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 1083–1097 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