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83 articles for “molecular interactions”
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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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A Study of Optical Sensor in Clinical applications
Abstract: The escalating demand for precise, real-time, and minimally invasive diagnostic and monitoring tools in clinical practice has propelled the development of sophisticated sensor technologies. Among these, optical sensors have emerged as a cornerstone, leveraging the interaction of light with biological matter to translate molecular or cellular events into quantifiable signals. Their inherent advantages – including high sensitivity, specificity, rapid response times, non-ionizing nature, and potential for miniaturization – make them …
Published in International Journal of Optical Innovations & Research · Vol. 3, Issue 2, 2025 · pp. 1–7 Read article
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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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The Parasitic Fingerprint: Tracing Infection to Host Illness
Abstract: Parasitic infections remain a major global health burden, causing significant morbidity and mortality, particularly in tropical and subtropical regions. A critical aspect of disease pathogenesis is the unique molecular and cellular imprint left by parasites in their hosts, termed the “parasitic fingerprint.” These fingerprints encompass parasite-derived proteins, nucleic acids, metabolites, extracellular vesicles, and host responses, including gene expression changes, cytokine profiles, and metabolic adaptations. Advances in multi-omics technologies, which integrate …
Published in Recent Trends in Infectious Diseases · Vol. 3, Issue 1, 2026 · pp. 29–50 Read article
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Grid based docking study of some 2-(4-methylsulfonyl phenyl) pyrimidine derivatives (designed after QSAR studies) with Cyclooxygenase
Abstract: Molecular docking helps in studying drug/ligand or receptor/ protein interactions by identifying the suitable active sites in protein, obtaining the best geometry of ligand-receptor complex and calculating the energy of interaction for different ligands to design more effective ligands. In Grid based docking, after unique conformers of the ligand are generated, the receptor cavity of interest is chosen and a grid is generated around the cavity. Cavity points are found …
Published in International Journal of Antibiotics · Vol. 1, Issue 1, 2024 · pp. 23–41 Read article
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Progression in multi-omics and immunological research on host-parasite interactions: Transcriptomics, proteomics, genomics, metabolomics, and immune responses
Abstract: The interaction occuring between hosts and parasites is a quick and multi step-complex biological process that tries to influence disease outcomes. In recent years, multi-omics approaches, such as transcriptomics, proteomics, genomics, metabolomics, and immunological studies, have gathered substantial eye in dissecting these interactions at a microscopic level. These techniques enable a vast understanding of the molecular structures involved in parasitic infections and host defense mechanisms. This article reviews the advancements …
Published in Recent Trends in Infectious Diseases · Vol. 2, Issue 1, 2025 Read article
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Drug Repurposing of Anticancer Agents JP-8g and REDX05358 Against the Target Protein Plectin 1a in Epidemolysis Bullosa Simplex with Muscular Dystrophy (EBS-MD)
Abstract: Epidermolysis Bullosa Simplex with Muscle Dystrophy is a genetic disease affecting the skin and muscles which can be seen at birth or start at adulthood due to the mutation in the protein Plectin 1a (PLEC gene) causing skin blisters and muscle weakness. This protein is seen in sarcolemma, Z disks in skeletal muscles, hemidesmosomes in skin and cardiac muscles giving stability to cytoskeleton, playing a crucial role in neuromuscular transmission …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 22–34 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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STRUCTURAL–EPIGENOMIC ATLAS: CNV/SV- DRIVEN PROGNOSTIC REFINEMENT ACROSS CANCERS
Abstract: Structural genomic alterations, including copy number variations (CNVs) and structural variants (SVs), play a central role in cancer initiation and progression. These alterations extend beyond gene dosage effects and interact dynamically with epigenomic mechanisms such as DNA methylation, histone modifications, and three-dimensional chromatin organization. Recent pan-cancer studies have demonstrated that CNV burden and SV signatures reflect key oncogenic processes including chromothripsis, homologous recombination deficiency, enhancer hijacking, and extrachromosomal DNA (ecDNA) …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 4, Issue 1, 2026 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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An Integrated Study to Extrapolate the Interaction of NMDAR with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms
Abstract: Objective: Alzheimer’s disease (AD) is the most common neurodegenerative disease affecting the health status of older adults especially those above the age of 60 years. As an outcome, two types of medications have been developed for the treatment of its symptoms which are acetylcholinesterase (AChE) and N-methyl-D-aspartate receptor (NMDAR) antagonist. This paper uses the computational approach to understand the interaction of NMDAR with four major phytocompounds (curcumin, L-epicatechin, ginsenosides, and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 15–27 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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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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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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InSilico Analysis and Homology Modeling of Tetrahydroprotoberberine Oxide involved in the Berberine Biosynthesis
Abstract: Objective: Berberine, a bioactive compound found in various plant species, exhibits diverse pharmacological properties with potential applications in pharmaceutical research. The biosynthesis of berberine involves several enzymatic steps, with (S)-tetrahydroprotoberberine oxidase playing a pivotal role. This study aimed to elucidate the structural and functional characteristics of (S)-tetrahydroprotoberberine oxidase to better understand its role in berberine biosynthesis and its potential biotechnological applications. Methods: Using bioinformatics tools and computational methods, the physicochemical …
Published in Emerging Trends in Metabolites · Vol. 1, Issue 1, 2024 · pp. 7–26 Read article
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Gene prioritization of colorectal cancer using computational approach
Abstract: Colorectal cancer (CRC) continues to be a major worldwide health issue, underscoring the need to pinpoint crucial genetic elements influencing its initiation and advancement. In this investigation, we utilize sophisticated computational methods to prioritize potential genes linked to CRC development. Through the utilization of various bioinformatics tools and comprehensive methodologies, we systematically examine extensive microarray datasets to identify potential genetic contributors. Initially, a vast amount of CRC microarray data (approximately …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 39–52 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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Computational Analysis of Tinospora Cordifolia Phytochemicals as Potential Inhibitors of BRCA1-BRCT Domain Interaction in Breast Cancer
Abstract: Breast cancer is a leading cause of cancer-related deaths worldwide, accounting for a significant proportion of mortality rates among women. Despite current therapeutic approaches, the disease remains characterized by molecular heterogeneity, making it challenging to develop effective treatments. This study explores the potential of Tinospora cordifolia, a medicinal plant, in breast cancer therapy. Guduchi, scientifically known as Tinospora cordifolia, boasts a centuries-long history of use in traditional medicine, with a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 27–37 Read article
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Exploring the Dynamics of Eye Fluid: Lymphatics, Aqueous Humor, and Intraocular Pressure
Abstract: Lymphatic vessels are essential for regulating interstitial fluid balance, facilitating immune cell transport, supporting lipid absorption, and playing significant roles in tumor development and metastasis. Recent findings have expanded their recognized functions, particularly in pathological contexts. One notable discovery is the involvement of lymphatics in draining aqueous humor from the eye, a process closely linked to the regulation of intraocular pressure (IOP) and its implications for glaucoma progression. This review …
Published in Emerging Trends in Personalized Medicines · Vol. 2, Issue 2, 2025 · pp. 31–44 Read article
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Computational Approaches to Understanding Cellular Signaling Pathways
Abstract: Cellular signaling pathways are fundamental in regulating vital processes, such as cell growth, differentiation, and apoptosis. The intricate and interconnected nature of these signaling networks requires sophisticated methods for their analysis. Computational approaches, including mathematical modeling, network analysis, and machine learning, have revolutionized the way researchers analyze and simulate cellular signaling. This article provides a comprehensive overview of computational strategies employed to model signaling pathways, with a focus on integrating …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 8–13 Read article