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168 articles for “protein-protein docking”
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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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Molecular Docking Study of Curcumin-Sugar Conjugates as Cholesterol Biosynthesis as well as Staphylococcus Aureus Virulence Inhibitor
Abstract: Methicillin resistant Staphylococcus Aureus infections are the major concern in both, communities as well as in clinics. Presqualene diphosphate is the key molecule obtained from farnesyl diphosphate for the biosynthesis of staphylophyloxanthin which is responsible for the virulence of Staphylococcus Aureus as well as for cholesterol biosynthesis in humans. We designed some natural curcumin-sugar conjugates that binds to the protein associated with the formation of presqualene diphosphate and inhibit it, …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 4, Issue 1, 2017 · pp. 15–21 Read article
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Pf Phosphatidylserine decarboxylase: Molecular modeling and inhibithors prediction
Abstract: Plasmodium falciparum (P.f) is a protozoan parasite responsible for the most severe and deadly form of malaria. The resistance of Pf to last resort antimalarial drugs has been reported, there is an urgent need to identify new therapeutic candidates for drug development. Advancements in bioinformatics technologies provide potential cost and time-effective solutions for predicting therapeutic candidates. Phosphatidylserine decarboxylase (PSD) is a member of the lyase family (more specifically, the carboxy-lyases), …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 2, 2023 · pp. 60–78 Read article
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In silico Study on Inhibition of NS5 Protein of Dengue Virus
Abstract: AbstractDengue fever is a flu-like illness. It is caused by a virus. The infection is passed to humans through mosquito bites. Statistical survey has revealed that every year 5,00,000 people get hospitalized due to dengue. Therefore there arises a serious necessity to find a drug molecule to cure this disease. At the first, we identified the proteins involved in the disease for which we obtained FASTA sequence using NCBI. Sequence …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 4, Issue 2, 2017 · pp. 28–43 Read article
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Pharmacophore mapping, 3D QSAR, docking, and ADME prediction studies of novel Benzothiazinone derivatives
Abstract: Background Tuberculosis is a major public health concern worldwide which is caused by Mycobacterium tuberculosis. DprE1 (Decaprenyl Phosphoryl Ribose 2’- Epimerase) is the most challenging target for development of novel anti- tubercular agents because it is a small protein and located into cytoplasmic membrane. So, novel anti-TB drugs did not bound effectively with it. DprE1 catalyzes the oxidation of the 2’ hydroxyl group of DPR (Decaprenyl Phosphoryl D- Ribose) …
Published in International Journal of Antibiotics · Vol. 1, Issue 1, 2024 · pp. 59–82 Read article
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Butrin Tackles Retinoblastoma – A Clinical Hypothesis †
Abstract: Breach of association of legumain protein activities to the corresponding cellular components results in over-expression of legumain, and constitutes a key biomarker for a variety of life-taxing sicknesses like cancer, Alzheimer’s/Parkinson’s and acute kidney injury. To suppress the functions of legumain, it is hypothesized that a water soluble and edible biomolecule, namely, butrin (7, 3’, 4’-trihydroxy flavanone-7, 3’-diglucoside) may have the therapeutic potential owing to its special ability to bind …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 26–30 Read article
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INVESTIGATING PHYTOCHEMICAL INHIBITORS OF PSEUDOMONAS AERUGINOSA'S AHL SYNTHASE LASI: A PATH TOWARD NOVEL THERAPEUTIC AGENTS
Abstract: Objectives: This study intended to explore the potential of phytochemicals from Allium sativum to inhibit AHL synthase LasI, a critical protein of the Quorum Sensing (QS) pathway in Pseudomonas aeruginosa, with the ultimate objective of developing therapeutic agents for managing P. aeruginosa infections. Methods: The physicochemical properties, toxicity, aggregation ability and binding potential of phytochemicals from Allium sativum to the protein AHL synthase LasI were determined. Physicochemical properties, toxicity and …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 3, 2023 · pp. 40–54 Read article
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Identification of Specificity Determining Positions through Phylogenetic Studies and Molecular Modeling of ICP27 as a Drug Target of Herpes Simplex Virus-1
Abstract: An ever-growing effort to apply computational power to the combined chemical and biological space in order to streamline drug discovery, design, development and optimization can be achieved through computational approaches. Herpes simplex is an infection that is caused by a herpes simplex virus (HSV), and is one of the most common human infections transmissible to a body site. Infection with HSV can result in several diseases ranging from apparent infections …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 2, Issue 1, 2015 · pp. 32–43 Read article
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A Review on Kaempferol Eye Drops for the Glaucoma Treatment
Abstract: One of the main causes of permanent blindness, glaucoma is defined by gradual damage to the optic nerve, mostly brought on by oxidative stress, neuroinflammation, and high intraocular pressure (IOP). The investigation of herbal alternatives is necessary since current synthetic therapies, such as beta-blockers and prostaglandin analogs, frequently result in ocular discomfort, systemic toxicity, and poor patient compliance. Clitoria ternatea contains kaempferol, a bioactive flavonoid that has shown anti-inflammatory, antioxidant, …
Published in Trends in Drug Delivery · Vol. 12, Issue 2, 2025 · pp. 110–121 Read article
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Molecular Docking studies of Benzodiazepine Derivatives With GABA(B) Receptor
Abstract: Benzodiazepines (BZDs) are pharmacologically significant compounds that act by binding to GABA A neurotransmitter receptors, subsequently augmenting GABA-induced chloride ion flux, consequently inducing neuronal hyperpolarization. Benzodiazepines are commonly used in the treatment of sleep disorders, anxiety, muscle spasms, seizure disorders, and some forms of depression. The primary inhibitory neurotransmitter, GABA, functions on two types of receptors: the ligand-gated GABA A/C receptors and the G protein-coupled GABA B receptors. These neurotransmitters …
Published in International Journal of Toxins and Toxics · Vol. 1, Issue 2, 2024 · pp. 1–14 Read article
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Synthesis, Characterization, Biological evaluation, and in silico study of aniline derivatives
Abstract: In many hospitals worldwide, bacterial infections brought on by resistant strains are wreaking havoc, particularly in patients who are already impaired by age, disease, and other conditions. Due to the bacterial resistance, it is required to search for newer antibacterial drugs or molecules. In the current study, we aimed to develop aniline derivatives, followed by their anti-bacterial and in silico studies. Out of all the synthesized derivatives, compound 4d was …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 2, 2025 · pp. 25–32 Read article
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Samelisant, an H3 Receptor Agonist as an Anti-Alzheimer Potential – A Pilot Study on Molecular Docking
Abstract: Neurodegenerative diseases have become more prevalent and about 55 million of the population are affected by dementia globally. One of the most important neurodegenerative diseases is Alzheimer’s disease which is known for its effect on memory and cognitive impairment. Alzheimer’s disease (AD) is an area of intense scientific investigation due to its high prevalence and the lack of a definitive cure. Amyloid precursor protein plays a central role in Alzheimer’s …
Published in International Journal of Brain Sciences · Vol. 3, Issue 1, 2026 · pp. 15–26 Read article
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In silico Molecular Docking Analysis of Stephania glabra phytocompounds Targeting Thymidylate Kinase for potential Antituberculosis Activity
Abstract: Tuberculosis (TB) is an infectious disease caused by the bacteria Mycobacterium tuberculosis. It mainly affects the lungs and spreads through the air when a person with active TB in their lungs coughs, sneezes, or spits. This study investigates several bioactive compounds derived from plants to forecast how effective plant-based ligands will be at preventing tuberculosis. The purpose of the study was to use computational techniques to assess the effectiveness of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 · pp. 25–37 Read article
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In Silico Study of Curcumin-Sugar Conjugates as Dual Inhibitors on Both COX-1 and COX-2 Enzymes for the Discovery of Anti-inflammatory Agents
Abstract: Curcumin is a polyphenolic compound well known for its anti-inflammatory properties. The aim of the study was to design some novel curcumin derivatives that are water soluble as well as good anti-inflammatory agents with fewer side effects. In silico study was performed on the proteins by using three softwares iGEMDOCK, AutoDOCK, AutoDOCKVina as dual inhibitors for both COX-1 and COX-2. The result gives us theoretical contribution for understanding the ligand-protein …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 4, Issue 1, 2017 · pp. 25–30 Read article
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Innovations in Targeted Drug Discovery for Personalized Medicine
Abstract: Personalized medicine is revolutionizing modern healthcare by custoizing treatment plans to match an individual’s genetic makeup, protein expression, and metabomlic characteristics. Also referred to as precision medicine, this approach seeks to improve therapeutic outcomes, reduce adverse effects, and make efficient use of healthcare resources. The incorporation of various omics technologies—including genomics, proteomics, transcriptomics, metabolomics, and epigenomics—has greatly advanced our ability to understand disease biology and molecular variations specific to each …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 3, 2025 · pp. 19–41 Read article
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In Silico Identification of Therapeutic Agents for Dengue Virus by Molecular Docking
Abstract: The dengue virus causes serious health issues and a loss of quality of life. Dengue poses a yearly threat to half of the world’s population. The drugs that are based on allopathy are expensive and also exhibit toxic effects on tissues and biological activities. It is also generally accepted that most pharmacologically active drugs, including those derived from medicinal plants, are isolated from natural sources. The present study is directed …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 2, 2026 · pp. 01–14 Read article
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Development of vaccine against Helicobacter pylori using Bioinformatics approaches
Abstract: Helicobacter pylori (H. pylori) are a widespread kind of bacteria which flourish in the digestive tract and have a propensity to damage the stomach lining. The microbe infects around 60% of the adults globally. H. pylori infections are responsible for most of stomach and small intestine ulcers. Using Bioinformatics approaches, we have identified certain proteins that possess the resistance, essentiality and virulence factors for this pathogen. Computational tools and servers …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 3, 2019 · pp. 34–68 Read article
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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 1–11 Read article
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In Silico Identification of Small Molecules as Novel Coronavirus Protease Enzyme Inhibitors
Abstract: AbstractThe novel corona virus 2019 (COVID-19) is one of the global threats to the human civilization as it causes serious respiratory infection and multi-organ failure. Because of the absence of appropriate treatment protocol for 2019 novel corona virus, different methodologies are being tried in China, including drug repurposing. Recent discovery revealed the structure of novel corona virus main protease enzyme (Mpro) containing HIS41 and CYS145 amino acid residues present in …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 7, Issue 2, 2020 · pp. 33–43 Read article