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183 articles for “protein-protein interaction”
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Investigating The Alkalizing Potential of Chandanasava For Restoring Acid-Base Homeostasis in Renal Tubular Acidosis: A Computational and In Silico Pharmacological Study
Abstract: Chandanasava, a traditional Ayurvedic formulation, is recognized for its potential alkalizing properties, which may help restore acid-base homeostasis in conditions such as renal tubular acidosis (RTA). This study aims to investigate the active components of Chandanasava and their interactions with key renal target proteins, Pendrin and Carbonic Anhydrase II, which are essential for maintaining acid-base balance. An in silico approach was utilized to explore the pharmacological potential of the phytochemicals …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 28–52 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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In Silico Screening and Evaluation of Some Metabolites from Momordica charantia in the Treatment of Peptic Ulcers
Abstract: Peptic ulcers are also called as or duodenal ulcers or gastric ulcers that are open sores generally develop in the lining of the stomach due to food and climatic factors. H. pylori infections are potentially the most dangerous and are linked to several diseases like diabetes, cancer, cardiovascular diseases, etc. In the present study, in silico screening and evaluation of some metabolites from Momordica charantia like Momorcharin, Momordicin, Metformin, Pioglitazone, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 4, 2023 · pp. 5–13 Read article
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IN SILICO SCREENING AND EVALUATION OF SOME METABOLITES FROM MOMORDICA CHARANTIA IN THE TREATMENT OF PEPTIC ULCERS
Abstract: Peptic ulcers are also called as or duodenal ulcers or gastric ulcers that are open sores generally develop in the lining of the stomach due to food and climatic factors. H. pylori infections are potentially the most dangerous and are linked to several diseases like diabetes, cancer, cardiovascular diseases, etc. In the present study, in silico screening and evaluation of some metabolites from Momordica charantia like Momorcharin, Momordicin, Metformin, Pioglitazone, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 10, Issue 1, 2021 · pp. 5–13 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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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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In-Silico Repurposing of Antipsychotic Drugs Against Novel Protein Targets in Multidrug-Resistant Mycobacterium tuberculosis
Abstract: Multidrug-resistant TB is a growing worldwide health concern, particularly in high-burden areas. Resistance to frontline drugs like isoniazid and rifampicin is caused by mutations in key Mycobacterium tuberculosis proteins. Given the difficulty of developing new antibiotics, medication repurposing offers a good alternative. The potential use of molecular docking to target resistance-associated TB proteins with FDA-approved antipsychotic drugs is investigated in this work. Three proteins were selected: InhA (PDB ID: 5W07), …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 1, 2026 · pp. 49–63 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 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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Computational Exploration of Bhrijraj-derived Phytochemicals as Potential Anti-inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex
Abstract: The molecular docking analysis was meticulously conducted using state-of-the-art computational tools, notably Chimera and Python. These tools were employed to unravel the complex interactions between the identified phytochemicals from Bhrijraj and the target protein, COX-II. The 3D structures of the phytochemicals were prepared with precision using ChemSketch, ensuring accuracy in the subsequent molecular docking simulations. This rigorous approach enhances the reliability and validity of the findings. This research aims to …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 31–37 Read article
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Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 Read article
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Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations
Abstract: Snakebite envenoming is a neglected health threat impacting millions of people each year especially in tropical and subtropical countries. Ethnomedicinal plants are sources of various bioactive compounds and have been utilised by several tribes across the world for centuries. Aristolochia indica is a perennial herb mentioned in the Indian Ayurveda with a long history of use against snake venom, scorpion venom, fevers, rheumatic arthritis, liver ailments, leishmaniasis etc. The major …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 1, 2026 · pp. 50–66 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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Studies of CRISPR/CAS 9 Gene Interactions in Streptococcus pyogenes
Abstract: Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR)/cas9/single guide RNA (sgRNA) system is a DNA editing system in mostly studied in prokaryotes. Studies of CRISPR/cas9 gene interactions in Streptococcus pyogenes has been conducted using in silico approaches in the present research. Proteins like DNA polymerase I (polA), NAD-dependent DNA ligase LigA (ligA), Translaldolase (tal), Thymidine kinase (tdk), Streptococcal exotoxin I (speI), Phage associated protein (SPy_0679) and Hypothetical proteins like SPy_1047, SPy_1048, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 3, 2018 · pp. 32–38 Read article
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Polymer Chemistry in Nutraceutical Composites: Exploring Natural Polymers and Binding Systems in a Bamboo-Enhanced Formulation
Abstract: Polymer chemistry underpins the development of advanced nutraceutical composites, blending natural polymers with functional ingredients for health benefits. This study examines a novel nutraceutical formulation comprising ragi (16.39 g/100g), wheat (12.29 g/100g), soybean (12.29 g/100g), buffalo milk (16.39 g/100g), buffalo butter (4.13 g/100g), bamboo extract (0.90 g/100g), and auxiliary components (37.61 g/100g, including fats, sugars, and proteins). Natural polymers—proteins from soybean and milk, polysaccharides from ragi and wheat—form a macromolecular …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 878–884 Read article
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Microbial Competition in the Rumen: Insights into Fermentation Kinetics, Host Health, and Environmental Sustainability
Abstract: Microbial competition within the rumen is a crucial determinant of fermentation efficiency, nutrient utilization, and overall host health in ruminant animals. The complex microbial community in the rumen comprises bacteria, protozoa, fungi, and archaea, all of which interact in intricate and often competitive ways to degrade feed and produce essential metabolites. This competition significantly influences fermentation kinetics, determining the rate and efficiency of carbohydrate, protein, and fat breakdown. Such microbial …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 15, Issue 3, 2025 · pp. 27–42 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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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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In silico Analysis of nsSNPs in the Human ACTN4 Gene associated with a Steroid-Resistant Nephrotic Syndrome
Abstract: The main motive of this study is to discover nsSNPs of ACTN4 gene through various insilico views. ACTN4 is one of the proteins that play a leading role in cellular pathways by altering cytoskeletal behaviour associated with steroid-resistant nephrotic syndrome. Data of ACTN4 was collected from NCBI dbSNP and Uniport KB and further used to explore adverse outcome using SIFT, PolyPhen, PROVEAN and SNAP2.Out of 11 nsSNPs selected in this …
Published in Research and Reviews: A Journal of Health Professions · Vol. 8, Issue 3, 2018 · pp. 43s–52s Read article