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212 articles for “docking studies”
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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
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Characterization of Synthesized Heterocyclic Oxadiazole Derivatives Using Mass, UV, IR, and NMR Spectroscopy, Among other Spectroscopic Techniques: Review
Abstract: The current study synthesized and assessed 3-heteroarylazo 4-hydroxy coumarin derivatives' initial antibacterial activities in vitro against four distinct pathogenic bacterial strains, including Pseudomonas aeruginosa, Bacillus subtilis, Escherichia coli, and Staphylococcus aureus. Ampicillin, a common medication, was used to compare each compound's antibacterial properties. UV, IR, 1H NMR, mass spectroscopy, and X-ray diffraction examinations were used to analyze the compounds. By using UV–vis spectra, the solute-chromic behavior of these compounds was …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 1, Issue 1, 2023 · pp. 28–33 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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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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Targeting Vasopressin 2 Receptor (V2R) in Renal Cystogenesis by Exploring the Nephroprotective Potential of “Terminalia arjuna”
Abstract: Objectives: Autosomal dominant polycystic kidney disease (ADPKD) is the most common inherited kidney disorder, leading to the formation of multiple cysts in the kidneys. It is a major cause of end-stage renal disease (ESRD), which often requires dialysis or a kidney transplant for survival. This research focuses on identifying potential bioactive compounds derived from natural sources that show promise for drug development targeting the V2R gene. Methods: The naturally occurred …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 14–24 Read article
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A Review on Strength of Concrete in Marine Structures
Abstract: Several billion tons of water is annually used as mixing, curing and cleaning around the world, in concrete industry. As there is a scarcity of fresh drinkable water around the world; so there is a need to save fresh water and hence possibilities of using seawater as mixing as well as curing water should be investigated seriously. Additionally, if use of seawater as concrete material is permitted, it will be …
Published in Journal of Offshore Structure and Technology · Vol. 5, Issue 3, 2018 · pp. 1–6 Read article
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In silico Screening of Some Natural Sesquiterpenes Against Diverse Therapeutic Targets: A Multitargeted Approach
Abstract: The present research was rational in-silico based exploration of other significantly essential pharmacological potentials of the existing natural sesquiterpenes by using the Schrodinger software which is already known to scientific community owing to their anticancer and antibacterial potentials. The sesquiterpenes have been explored for possible therapeutic excellence by screening against Lipoxygenase-5 (anti-inflammatory), Cycloxygenase-2 (anti-inflammatory), Dipeptidyl peptidase (antidiabetic), Cyclin-Dependent Kinase-5 (anticancer), Angiotensin-1 Converting Enzyme (antihypertensive), and Protein kinase C (anticancer). The …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 6, Issue 2, 2019 · pp. 10–15 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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Anti Covid-19 Drugs Suggested by Computational Methods: A Review
Abstract: Background and aims: Long COVID refers to the persistence of illness in individuals who have survived from COVID-19 infection. This article reviews long covid and the use of in silico techniques in drug development for COVID-19. Results: Many COVID-19 survivors have long COVID, which has become a burden in daily life. Various attempts have been undertaken to relieve symptoms and manage it, but there is no cure as of yet. …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 1, 2023 · pp. 16–34 Read article
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Revolutionizing Vaccine Development:The Transformative Role of Bioinformatics in Designing Next-Generation Immunotherapies
Abstract: Vaccines have long been central to the prevention and control of infectious diseases, dramatically reducing morbidity and mortality worldwide. In the modern era, the integration of bioinformatics has revolutionized vaccine development by enabling rapid, precise, and cost-effective identification of potential vaccine targets. This seminar explores the multifaceted applications of bioinformatics in vaccinology, including antigen discovery, epitope prediction, structural modeling, molecular docking, and immunoinformatics-driven vaccine design. Special emphasis is placed on …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 12, Issue 3, 2025 · pp. 19–33 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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Repurposing Approved Immunomodulatory Drugs for Target Proteins in the Pancreas of European eel: A Molecular Docking Approach
Abstract: Leishmaniasis is a disease caused by tiny parasites called Leishmania, which spread to humans through the bite of an infected female sand fly. The disease manifests in three different forms, and the protein calcitonin promotes the disease’s spread. By reducing blood calcium levels, inhibiting osteoclast activity, increasing calcium excretion, and possibly playing a role in neurotransmitter modulation, calcitonin, a hormone released by vertebrates, promotes the progression of pathogenesis and lessens …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 12–19 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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Weaponizing UNIX Shell Scripts by Cyber Adversaries and Mitigation Mechanisms: A Comprehensive Review
Abstract: The Unix-programming local area generally utilizes shell scripts as a straightforward method for executing numerous Linux orders inside a solitary record. Numerous clients do this as a component of an ordinary functional responsibility controlling documents, executing projects, and printing text. Nonetheless, as a shell translator is accessible in each UNIX machine, it is additionally an intriguing and dynamic device manhandled by pernicious entertainers. We have recently expounded on payloads conveyed …
Published in Journal of Advances in Shell Programming · Vol. 9, Issue 1, 2022 · pp. 15–19 Read article
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Synthesis and Characterization of Polymer-Based Benzamide Derivatives with Potential Biomedical Applications
Abstract: The present study explores the synthesis and characterization of polymer-supported benzamide derivatives, focusing on their potential biomedical applications. The use of polymer-supported synthesis offers several advantages, including improved reaction efficiency, ease of purification, and reusability of the support material, making it an environmentally friendly and cost-effective approach. The synthesis involved a stepwise reaction sequence, with polymeric supports facilitating controlled functionalization and ensuring high product purity. These materials have been widely …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 Read article
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In Silico Prediction of Multitarget Mechanism of Quinoline and Its Analogs on Phosphoinositide-3-Kinase Pathway Proteins
Abstract: Objective: Phosphoinositide 3-kinases (PI3Ks), the target of rapamycin (PI3K/Akt/mTOR, PAM), are a family of enzymes that play a role in the growth, proliferation, differentiation, motility, survival, and intracellular trafficking of cells, all of which are essential for healthy cellular function and are also connected to cancer. In this study, quinoline and its derivatives were employed to analyze its inhibition activity on the phosphoinositide-3-kinase pathway. Methods: In this work, eight phytocompounds …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 57–76 Read article
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Resilient Shell-Based Frameworks for Edge and IoT Systems: A Comprehensive Analysis of Lightweight Automation in Distributed Environments
Abstract: Edge computing and Internet of Things (IoT) deployments require automation solutions that minimize resource use while supporting real-time processing and intermittent connectivity. This study investigates shell-based frameworks for managing distributed edge and IoT systems, with emphasis on sensor integration, live monitoring, and fault recovery. Drawing from 200 real-world deployment cases across smart city, healthcare, and industrial domains, the analysis compares shell scripting directly against containerized approaches (e.g., Docker with lightweight …
Published in Journal of Advances in Shell Programming · Vol. 13, Issue 1, 2026 · pp. 01–07 Read article
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A review of nanocomposite coatings for marine applications
Abstract: This paper reviews the performance and material characterization of nanocomposite coatings on the hydraulic pipelines of Ship A-Frame, which were corroded due to seawater exposure. Hydraulic pipe lines made of carbon steel face severe corrosion due to the highly corrosive nature of seawater with high salinity and microorganisms. The shipping industry utilizes organic and inorganic coatings to safeguard the hydraulic and seawater pipe lines of deck machines from marine pollution. …
Published in Journal of Offshore Structure and Technology · Vol. 11, Issue 1, 2024 · pp. 1–9 Read article
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Emerging Therapeutic Discovery Against Escherichia coli Infection by Rational Inhibition of Fatty Acid Responsive Transcription Factor: Theoretical Molecular Investigations of Some Metabolites as Inhibitors of Fatty Acid Metabolism Protein
Abstract: For the discovery of effective agent for overcoming resistance against Escherichia coli (E. coli) bacteria by modulating Fatty Acid Metabolism Protein (FadR)—a Fatty Acid Responsive Transcription Factor. The present study involved discovery of some metabolites of furan, furan-2-yl, macrolactin, and chromene scaffold via in silico structure-based drug design (SBDD) technique by utilizing the Maestro 9.1 software. The study will provide clues, motivate, and throw light on imperative aspects for the …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 3, 2018 · pp. 1–7 Read article
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In silico Bioprospection and Identification of Propitious Herbal Mitigators Against Highly Virulent Pathogenic Strains of Bacteria Like Vancomycin Resistant Enterococci
Abstract: Vancomycin resistance genes have been isolated from various strains of Enterococci, owing to the high rate of recombination and vast potential of disseminating resistant genes between Enterococcal strains. Various virulent factors contribute towards the dissemination of infections caused by such Multi-Drug Resistant (MDR) strains, ultimately leading to a devastating state of environmental contamination and cross infection. Minimizing the prevalence of these strains by multiple control efforts therefore is of paramount …
Published in Research & Reviews : Journal of Herbal Science · Vol. 4, Issue 1, 2015 · pp. 1–14 Read article