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168 articles for “protein-protein docking”
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In-Silico Docking of Rubia cordifolia Phytocompounds as Potential MMP-2 Inhibitors for Varicose Vein Management
Abstract: Varicose veins are one of the most common disorders, affecting the vein structure and function of lower limbs, yet there has been no absolute cure found yet. One of the underlying causes for worsening of the condition is the proteolytic activity of MMPs which are a group of enzymes that affect the extracellular matrix (ECM) surrounding the affected veins. Phytocompounds of Rubia cordifolia (Manjishta) were docked against the MMP-2 protein …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 31–42 Read article
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Tinospora Sinensis Compounds for Zika Virus Targets 5JRZ and 5KVD In Silico Screening: A Potential Approach to Preventing Guillain-Barre Syndrome
Abstract: Objective: GBS is a very rare kind of disease but at the same time, it is very dangerous too. The study estimates that people who are suffering from zika virus infection are more prone to GBS. According to surveys, 1 out of 4000 people got affected by this disease, and the scariest part of this disease is that there is no cure available. In this computational era drug discovery is …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 1–15 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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In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease
Abstract: Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 1–13 Read article
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Molecular Docking Studies of Wildtype P53 with Damnacanthal and Scopoletin- Phytochemicals Derived from Morinda Citrifolia
Abstract: Cancer is a prominent cause of mortality globally, and it has the potential to impact any region of the body. The tumor suppressor protein P53 plays a significant role in inhibiting tumor growth by regulating DNA repair, inducing cell cycle arrest, promoting senescence, and triggering apoptosis when confronted with genotoxic stress. P53 is found mutated in 50% of cancers where it loses its tumor suppressive properties and gains oncogenic properties …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 20–31 Read article
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Zika Virus E-Protein In Silico Approach and Drug Repurposing
Abstract: The mosquito borne, one of the flavivirus family, called Zika virus is a positive, single stranded RNA. ZIKV infected humans are affected by neurological disorders, birth defects and other small pain, rash etc. To relieve from these disease, the target protein of ZIKV disease is to be determined. Here, the envelope protein is taken as a target to prevent Zika virus entry in to the cells. 3D structure of ZIKV …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 4, Issue 2, 2017 · pp. 8–16 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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Antibacterial, Cytotoxicity Studies of Azukia mungo (L.) Masam and Correlation with in silico Docking Studies
Abstract: Introduction and Background: Azukia genus plants rich in proteinaceous anti-nutrients like tannins (especially condensed tannins) has been shown to have anti-bacterial activity against Staphylococcus aureus and antineoplastic activity against lung and liver cancer cells. Five types of procyanidins (condensed tannins) have already been isolated from Azukia mungo and structurally elucidated. But its activity against the Methicillin resistant Staphylococcus aureus (MRSA) has not yet been shown. Hence we focus our work …
Published in Research and Reviews: A Journal of Toxicology · Vol. 7, Issue 2, 2017 · pp. 21–31 Read article
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Targeting Dystrophin Restoration and Neuroprotection in Duchenne Muscular Dystrophy: Insights from Withania somnifera
Abstract: Duchenne muscular dystrophy is a genetic disorder. This disease affects men more common than women. Main objective of the present study was to identify the naturally active phytocompounds from Withania somnifera (Ashwagandha). Ashwagandha has a great value in the field of Ayurveda and Indian medicine and is used for treating muscular and neurological disorders. Toxicity prediction, molecular docking, statistical information, drug illness prediction, and Absorption, distribution, metabolism, excretion, and toxicity …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 64–84 Read article
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Pharmacological Management of Parkinson’s Disease: Current Therapies and Emerging Treatments
Abstract: Objective: Parkinson's disease, behind Alzheimer's, is the second most common neurodegenerative ailment and a major cause of neurological morbidity worldwide. Clinical diagnosis is made, and current management is limited to symptomatic treatments, with levodopa remaining the cornerstone of pharmaceutical therapy. In certain patient groups, deep brain stimulation of specific basal ganglia targets can provide significant clinical relief. There are currently no proven disease-modifying medicines in clinical use that can halt …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 27–39 Read article
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Structural Analyses of SoxY and SoxZ Proteins from Epsilonproteobacterium Sulfurimonas denitrificans: A Structural Bioinformatics Approach
Abstract: Abstract:Molecular level participation of epsilonproteobacteria for the global sulfur oxidation phenomena is an essential zone to be indulged with. Epsilonproteobacteria aids in the microbial sulfur metabolism both at and beneath the seafloor. For the recycling of the inorganic sulfur compounds, microbial redox reactions are one of the responsible and most important reactions to maintain the environmental sulfur balance. These reactions are carried out by phylogenetically diverse sets of microorganisms. The …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 5, Issue 1, 2015 · pp. 35–44 Read article
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DESIGNING OF COUMARIN ANALOGS: A NEW INSIGHT AS ENOL ACYL CARRIER PROTEIN REDUCATSE INHIBITORS
Abstract: Tuberculosis was almost certainly the leading cause of death in Europe and the United States in recorded history, although because of the multifarious forms of the disease. Based on literature we have designed coumarin linked with thiadiazole derivatives as antitubercular agents. To determine structural requirements, we carried out molecular docking study in which we found that our designed molecule have similar binding with enoyl acyl carrier protein reductase (InhA). The …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 6, Issue 2, 2019 · pp. 1–5 Read article
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Exploring Potential Phytochemicals for Myasthenia Gravis Treatment: A Molecular Docking and ADME Analysis Approach
Abstract: Objective: Muscle feebleness and exhaustion derived from a disruption in neuromuscular transference are hallmarks of the crippling autoimmune disease myasthenia gravis (MG). The drawbacks of the current MG therapy options are frequently partial efficacy and adverse effects. To investigate the potential of phytochemicals in MG control, in this work we integrated molecular docking with ADME (absorption, distribution, metabolism, and excretion) analysis using a computer method. We identified molecules exhibiting favorable …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 1–13 Read article
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Inhibition of PI3K/Akt/mTOR Signaling Pathway by Vitis Vinifera Phytocompounds: A Promising Strategy for Supressing Colorectal Cancer Growth and Metastasis
Abstract: Objectives: Colorectal cancer was not typically identified a few decades ago. Today, with almost 900 000 fatalities each year, it is the fourth most dangerous cancer in the world. Colorectal cancer is responsible for about 10% of all cancer diagnoses annually and cancer-related deaths worldwide. It is the second most common type of cancer in women and the third most common type in men. Incidence and death are roughly 25% …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 64–75 Read article
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Molecular Docking Studies of Moringa concanensis Nimmo Leaf Phytocompounds for Brain Cancer
Abstract: Phytochemicals are the secondary metabolites of medicinal plants and are considerably used in traditional cancer research. Computational methods involving virtual screening, shape and pharmacophore analysis and molecular docking have been used to select chemicals that target a particular protein or enzyme and to determine potential protein targets for well characterized as well as for novel phytocompounds. Objective of the present study is, in silico approach to identifying the anticancer activity …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 8, Issue 1, 2018 · pp. 26–34 Read article
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In Silico Drug Designing of Breast Cancer in Homo sapiens
Abstract: Breast cancer is a severe health concern in India, with the highest mortality rate among women. It is brought on by uncontrolled cell division and has the potential to spread to other body regions. As a transcription factor, interactions with estrogen receptor (ER) alpha are primarily responsible for malignant tumors through regulating the transcription of numerous genes. Because most of the medications now used to treat breast cancer have significant …
Published in Research and Reviews : Journal of Computational Biology · Vol. 11, Issue 2, 2022 · pp. 12–27 Read article
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Melanogenic Inhibitory Effects of Sesamum indicum Phytocompounds Towards CDK 2, c-KIT, and BRAF.
Abstract: Objective: Melanoma is thought to be the fifth most frequent cancer in the US population, despite cancer being the most common cause of death in the globe. BRAF, CDK2, and c-KIT proteins are regarded as potential therapeutic agents since mutations in these proteins are the primary cause of melanoma. For the investigation of their pharmacological properties and therapeutic activities against the target proteins, Sesamum indicum L. and its phytocompounds were …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 3, 2023 · pp. 46–61 Read article
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Computational Investigation of Withania somnifera Compounds Targeting S. pombe SMN YG-Dimerin Spinal Muscular Atrophy: Insights from Molecular Docking Analysis
Abstract: Objectives: The primary objective of this study is to determine the potential of phytochemical constituents of Withania somnifera in treating spinal muscular atrophy, an autosomal recessive genetic neurodegenerative disorder, through computational techniques. To investigate the binding affinity of phytocompound to the target protein S. pombe SMN YG-Dimer through molecular docking. Besides, evaluating the pharmacological attributes of phytochemical constituents to assess their ability as an ideal prospect for developing therapeutic medication. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 39–52 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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Drug Discovery and Design: Focus on computational approaches used in the discovery and design of new drugs
Abstract: Computational approaches have revolutionized the field of drug discovery and design, offering efficient and cost-effective strategies for identifying and developing new therapeutics. This review article explores the application of computational methods in drug discovery, with a focus on virtual screening techniques, molecular docking, molecular dynamics simulations, and quantitative structure-activity relationship (QSAR) models. Virtual screening plays a crucial role in narrowing down large chemical libraries by utilizing ligand-based and structure-based approaches. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 1, 2023 · pp. 26–30 Read article