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168 articles for “protein-protein docking”
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Repurposing Liv-52 For Primary Sclerosing Cholangitis: A Computational Docking And Pharmacokinetic Study To Evaluate Its Bile Flow-Regulating Potential
Abstract: Primary Sclerosing Cholangitis (PSC) is a long-term liver disease where the bile ducts become inflamed and scarred over time. This scarring can block the flow of bile, leading to liver damage and, eventually, liver failure. The etiology of PSC remains largely unknown, and current treatment options are limited, highlighting the need for novel therapeutic strategies. This study aims to repurpose Liv-52, a traditional herbal formulation known for its hepatoprotective properties, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 2, 2025 Read article
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In Silico Investigation of 2,3-Dihydrobenzofuranfrom Centella asiatica: A Possible Pioneer in the Management of Tetanus
Abstract: Objective: Tetanus toxin (TeNT) is a neuroprotein toxin, the most toxic known. They have three functional domains and are structurally similar. They possess an N-terminal catalytic section (light chain), an internal domain for heavy-chain translocation (HN domain), and a C-terminal receptor binding domain for the heavy chain (Hc domain or RBD). Tetanus, an acute nerve-affecting disease, is provoked by a toxin-producing bacterium called Clostridium tetani. This bacterium is environmental, Gram-positive, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 19–30 Read article
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In Silico Molecular Docking Studies of Phytoconstituents Identified in Curcuma zedoaria Rosc. on Acetylcholinesterase: An Enzyme Target for Anti Alzheimer’s Activity
Abstract: Alzheimer’s disease (AD) is a chronic, progressive and disabling organic brain disorder characterized by disturbances of multiple cortical functions. Acetylcholinesterase (AChE) inhibition is thought to be a promising approach towards the treatment of AD. The aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in Curcuma zedoaria Rosc. against AChE for anti-Alzheimer’s activity. In this perspective, phytoconstituents like bisdemethoxy curcumin, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 3, 2019 · pp. 9–14 Read article
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Experimental Studies and in silico Analysis on Quarum Sensing and System Simulation in Pseudomonas aeruginosa
Abstract: Pseudomonas aeruginosa is the most common pathogenic bacterium present in human microbial flora, biofilms, soil and water associated and support self microbial communications and survilance. The present study shows estimated protein concentration present in two days grown in Mullar hinton broth was resulted around 32.5 mg/ml. The studies in protein interaction on X-ray film with aqueous fruit and vegetable extracts showed good results with apple, straw berry, cucumber, grape, orrange, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 1, 2018 · pp. 1–8 Read article
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Computational Investigation of Phytochemicals Targeting AKT1 for Major Depressive Disorder: A Molecular Docking and ADMET Study
Abstract: Major depressive disorder (MDD) is a prevalent neuropsychiatric condition affecting approximately 280 million individuals worldwide, with women exhibiting a 50% higher likelihood of diagnosis than men. Despite significant advancements in treatment, MDD remains a chronic and relapsing disorder, necessitating the exploration of novel therapeutic interventions. This study focuses on the AKT1 gene, a key player in neuropsychiatric disorders, and investigates its interactions with natural phytochemicals as potential alternatives to conventional …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 2, 2025 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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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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Study of Anti-Leishmanial Activities of Metabolites on Leishmania major: A Structure-Based Drug Designing Approach
Abstract: Cutaneous Leishmaniasis is one of the major problem all over the world and has no suitable treatment to treat this disease. However, the range of drugs is limited and increased use of these drugs lead to multiple drug resistance and has posed a major concern. Here the genome sequences of Leishmania major (responsible for cutaneous Leishmaniasis) is identified for having few drug targets that are unique to these parasites. GPI …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 4, Issue 3, 2017 · pp. 30–40 Read article
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Exploring Abies grandis phytocompounds potential by in silico analysis targeting on the 5P9J Protein
Abstract: Blood Cancer, also popular with name ‘Hematologic cancer’ have variety of types: Leukaemia, Lymphoma, Myeloma, uncontrolled multiplication of blood cells mainly affecting to bone marrow and blood cells (White Blood Cells). Lymphoma, originating from lymphatic system resulted in uncontrolled growth and instead of normal apoptosis development of tumor. Myeloma, uncontrolled formation of malignant plasma cells leads disrupting production of healthy blood cells. This situation creates variety of diseases like anaemia, …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 · pp. 1–12 Read article
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Insilico 3D Structure Modeling and Docking to Find Potent Inhibitors for Thrombocytopenia
Abstract: Lots of people are getting affected by various kinds of auto-immune disease in their day to day life and thrombocytopenia is one of them, which occurs due to lack of thrombocytes or platelets. Various kinds of vaccines, drugs are used to stop the disease, but the effect varies from person to person depending upon the immune system. In thrombocytopenia disease the integrin beta protein of human affects the person’s own …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 1, Issue 3, 2014 · pp. 31–40 Read article
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Exploring The Therapeutical Potential Of Pongamia Pinnata For Herpes Simplex Virus Type 1 (HSV-1)
Abstract: Objective: Pongamia pinnata (L.), commonly known as Indian beech or pongam tree, is a tropical plant renowned for its medicinal properties in traditional medicine systems. Extracts derived from various parts of Pongamia pinnata have demonstrated antimicrobial, anti-inflammatory, and immunomodulatory activities. Such attributes make it a compelling candidate for exploring its therapeutic potential against HSV infections. Thymidine kinase is the target protein mostly used in the treatment of HSV1 infections. In …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 15, Issue 1, 2025 · pp. 1–9 Read article
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In-Silico Studies of Phytochemicals from Allium sativum with H5N1 Protein in Avian Influenza
Abstract: Allium sativum or garlic is a medicinal plant that is reported for its applications in many biological activities, such as its antiviral, antidiabetic, and anti-inflammatory properties, etc. In this paper, the focus has been the identification of potential phytochemicals that can be extracted from Allium sativum that can act as a candidate for drug formation that possesses the capability to inhibit the H5N1 Avian Influenza, a type of highly pathogenic …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 50–60 Read article
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Investigation of Annonaceae Acetogenins for Inhibition of Dengue Viral Protease using in silico Docking Studies
Abstract: Dengue viruses (DENVs) cause severe and widespread epidemics of diseases such as dengue fever and dengue hemorrhagic fever/dengue shock syndrome. Unfortunately, there is at present neither prophylaxis nor specific treatment to cure the disease and thus it is need of the hour to develop new antiviral therapeutic agents to combat diseases caused by DENV. Non-structural protein NS3 play a major role in the processing of polyprotein and replication of the …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 9, Issue 1, 2019 · pp. 47–52 Read article
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In-silico screening of phytochemicals for identification of an alternative therapy for thyroid cancer
Abstract: Thyroid cancer remains a significant health concern globally, necessitating the exploration of novel therapeutic alternatives to improve treatment outcomes. This study targets COT kinase (Cancer Osaka Thyroid Kinase), a protein implicated in the progression of thyroid cancer, using molecular docking methods with various phytochemicals to identify potential therapeutic compounds. PyRx and Discovery Studio were employed to evaluate the interactions and binding affinities of a diverse set of natural compounds with …
Published in International Journal of Toxins and Toxics · Vol. 2, Issue 2, 2025 · pp. 31–55 Read article
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Evaluating the therapeutic effects of Asystasia gangetica (Chinese violet) on the chronic respiratory condition- Asthma
Abstract: Asthma is a chronic condition affecting the respiratory system. Its symptoms affect the immune pathways via helper T-cells. The plant Asystasia gangetica is prevalent throughout tropical regions around the world. It has been used in some herbal remedies to relieve symptoms of asthma. This study used computational techniques to assess the effectiveness of several phytocompounds present in A. gangetica in relieving symptoms of Asthma. Three proteins associated with asthma, namely …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 1, 2025 · pp. 15–21 Read article
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Exploration of 5-Hydroxybowdichione Flavonoids As Inhibitors of Dengue Virus Ns5 RNA-Dependent RNA Polymerase Using Molecular Docking Approach
Abstract: Objectives: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). Aedes aegypti mosquitoes, which reproduce in still water, are the primary vectors of the arboviral virus known as dengue. It is well-recognized that phytochemicals have a high potential to eliminate bacterial, viral, and fungal infections in people. Thus, it demonstrates its inhibitory effects on the dengue virus. This study identifies some …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 1–16 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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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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Pharmacoinformatic Based Screening Of Phytocompound Epigallocatechin Gallate To Identify As A Potential Bcl-2 Inhibitor
Abstract: Objectives: The B-cell lymphoma-2 (Bcl-2) is a protein that is particularly though to be involved in preventing apoptosis. Bcl-2 family members also essential for cancer survival, and its over expression has been linked to tumor genesis, development and resistance to anticancer treatments. The Bcl-2 family of members that inhibit apoptosis is a promising target for the creation of anticancer drugs. Methods: The study was based on computational approach using different …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 3, 2023 · pp. 1–13 Read article
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Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis
Abstract: Objectives: Nigella sativa, a plant considered around the world as the most treasured nutrient-rich herb for centuries together in different civilizations, is exceptionally known for its high levels of antioxidant properties. Free radical intensification due to oxidative stress plays a key role in the pathogenesis of rheumatoid arthritis by activating the NF-KB protein that regulates the expression of the genes involved in inflammation. Methods: This study involves in-silico approach to …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 42–55 Read article