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41 articles for “ligand-protein interactions”
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Modulating Immune System of Mosquitoes with A Novel Salicylate Derivative: A Bioinformatics-Based Study
Abstract: The present study aims to compare the interactions of a novel derivative of salicylic acid, 5-(2-nitroethynl) salicylic acid (5-SANA, salicylic acid nitroalkene), and salicylic acid with the critical residues of mosquito’s juvenile hormone binding protein (mJHBP). Given the better water solubility of 5-SANA and salicylic acid, it is believed that they can interact quicker than the natural substrate, juvenile hormone (JH), with the cavity of mJHBP, a circulating protein in …
Published in Research and Reviews : A Journal of Immunology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
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Current Drugs Target the EGFR
Abstract: Cancer is a devastating disease, but there have recently been significant advancements in therapy that have identified EGFR and its related proteins as valuable indicators and targets for treatment. The ERBB receptor tyrosine kinase superfamily includes EGFR, which is a transmembrane glycoprotein. When the EGFR receptor interacts to its particular ligand, EGF, it causes tyrosine residues to be phosphorylated and forms receptor dimers with other members of the receptor family. …
Published in Research and Reviews : A Journal of Medical Science and Technology · Vol. 13, Issue 2, 2024 · pp. 1–8 Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 Read article
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Molecular Dynamics and Therapeutic Architectures of Cannabinoid Receptors: A Comprehensive Review
Abstract: Expanding on these foundations, recent structural biology studies using cryo-electron microscopy have provided high-resolution insights into the conformational dynamics of CB₁ and CB₂ receptors. These findings have enabled a more precise understanding of ligand–receptor interactions, particularly how agonists, antagonists, and reverse agonists stabilize distinct receptor states. Such knowledge is critical for rational drug design, allowing researchers to selectively modulate downstream signaling pathways. For instance, CB₁ receptors primarily couple to Gi/o …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 36–40 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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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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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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In-silico Approach of Few Selected Phytoconstituents on Newer Cancer Targets
Abstract: Background: Cancer’s high death rates are mainly due to, drug resistance and unmet medical demands. It necessitates novel anticancer medications. AI tools aid in efficient and faster drug discovery by analyzing data, modeling processes and optimizing pipeline stages. Aim: The aim of this present study is to evaluate phytoconstituents against novel and newer cancer targets. Methodology: The ligands Daidzein, Resveratrol and Genistein were targeted against the Glutamate dehydrogenase (PDB ID …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 3, 2024 · pp. 12–17 Read article
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In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 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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Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries
Abstract: Introduction: The Hippo pathway plays a pivotal role in renal disease, with Yes-associated protein (YAP) exhibiting promise for combined treatments. The crucial evaluation of YAP-targeted drug safety and efficacy through preclinical studies is imperative. Additionally, α-SMA and SMAD3 emerge as potential therapeutic targets in renal fibrosis, driving ongoing research toward innovative interventions. Materials and Methods: In the systematic identification of therapeutic secondary metabolites, Anthocyanin derivatives were methodically retrieved from the …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 23–38 Read article
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Screening of Newer Phytoconstituents on Novel Enzymes for their Biological Activity
Abstract: Background: Hyperlipidemia and gout are prevalent metabolic disorders significantly impacting global health. The xanthine oxidase and HMG-CoA reductase pathways play pivotal roles in the pathophysiology of these conditions. This study explores the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors for these enzymatic targets, offering insights into innovative therapeutic strategies. Aim: To evaluate the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors of xanthine oxidase and HMG-CoA reductase …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 1, 2025 · pp. 81–86 Read article
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Exploring Azadirachta indica’s Potential to Combat Visceral Leishmaniasis Through GP63 Inhibition
Abstract: Objectives: Millions of people worldwide suffer from the parasite disease visceral leishmaniasis. Determine the naturally occurring active ingredients in Azadirachta indica, which are employed as a disease-prevention agent and have several uses in medicine. To choose the best ligand to use as a medication, absorption, distribution, metabolism, and excretion (ADME) studies and molecular docking are employed. Methods: To obtain the GP63 protein, the Protein Data Bank (PDB) database was accessed. …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 2, 2024 · pp. 1–12 Read article
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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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A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein
Abstract: Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 14–34 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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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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Gold Nanoparticle Size, Biodistribution, and Toxicity: Insights from DualEnergy CT
Abstract: Dual-energy and spectral computed tomography (CT) have emerged as powerful platforms for noninvasive, quantitative mapping of nanoparticle biodistribution in vivo. By exploiting the energy-dependent attenuation profiles of high-atomic-number (high-Z) materials, these systems enable material decomposition and element-specific imaging, thereby distinguishing nanoparticle signals from those of soft tissues and conventional iodinated contrast agents. Photon-counting spectral CT further enhances this capability by binning individual photons into multiple energy channels, improving spatial resolution, …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 2, 2025 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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Organometallic Osmium Compounds in Cancer Therapy
Abstract: The exploration of organometallic complexes with osmium as potential anticancer agents was indeed an area of ongoing research. These complexes were being investigated for their unique properties and mechanisms of action against cancer cells. However, it’s essential to note that the field of scientific research is dynamic, and new findings may have emerged since then. Organometallic complexes with osmium can be designed to exhibit specific features that make them promising …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 01–25 Read article