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Synthesis and Molecular Docking Study of Novel Pyrazole-Integrated 1,3,4-Oxadiazole Derivatives as Potential Cyclin-Dependent Kinase 2 Inhibitors
AbstractA series of novel pyrazole-integrated 1,3,4-oxadiazole derivatives have been synthesized and characterized by 1 H and 13 C NMR, IR, and mass...
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Identification of potential DNA gyrase inhibitors: virtual screening, extra-precision docking and molecular dynamics simulation study
DNA gyrase brings negative supercoils into DNA and loosens up certain positive supercoils that collect during replication and transcription and is a...
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Molecular Docking of Intrinsically Disordered Proteins: Challenges and Strategies
Intrinsically disordered proteins (IDPs) are a novel class of proteins that have established a significant importance and attention within a very...
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Molecular Docking for Virtual Screening of Potential Active Ingredients in Chinese Medicines
Traditional Chinese medicine (TCM) plays a vital role in the prevention and treatment of various diseases for thousands of years. It is of great...
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EasyDock: customizable and scalable docking tool
Docking of large compound collections becomes an important procedure to discover new chemical entities. Screening of large sets of compounds may also...
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Two- and three-directional synthesis by 3–7CRs of novel (imidazolidine/thiazolidine)-2,4-diones: preparation, antibacterial, anticonvulsant, and molecular docking investigation
A variety of new compounds containing two or three biologically active imidazolidine-2,4-dione and thiazolidine-2,4-dione (TZD) cores through two-...
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The interaction analysis between human serum albumin with chlorpyrifos and its derivatives through sub-atomic docking and molecular dynamics simulation techniques
Chlorpyrifos (CPF) is an extensively used organophosphate pesticide for crop protection. However, there are concerns about it contaminating the...
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Molecular docking in organic, inorganic, and hybrid systems: a tutorial review
Molecular docking simulation is a very popular and well-established computational approach and has been extensively used to understand molecular...
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Improved docking of peptides and small molecules in iMOLSDOCK
iMOLSDOCK is an induced-fit docking algorithm that uses the mutually orthogonal Latin squares (MOLS) sampling technique. Here, we describe the...
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Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation
ContextAdipose triglyceride lipase (ATGL), a key enzyme responsible for lipolysis, catalyzes the first step of lipolysis and converts triglycerides...
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Effect of preprocessing and simulation parameters on the performance of molecular docking studies
ContextMolecular docking is an important and rapid tool that provides a comprehensive view of different molecular mechanisms. It is often used to...
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Assessment of the Anti-Breast Cancer Effects of Urolithin with Molecular Docking Studies in the In Vitro Condition: Introducing a Novel Chemotherapeutic Drug
A lot of research has been done on using natural items as diabetes treatment. The molecular docking study was conducted to evaluate the inhibitory...
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Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays
Multidrug-resistant tuberculosis (MDR-TB) continues to spread worldwide and remains one of the leading causes of death among infectious diseases. The...
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Covalent docking in CDOCKER
Targeted covalent inhibitors (TCIs) are considered to be an important component in the toolbox of drug discovery and about 30% of currently marketed...
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Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies
Diabetic wounds (DWs) are the major end-stage manifestation encountered in diabetic patients. The two major pathways involved in the pathogenesis of...
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Synthesis of Novel Hybrids Containing 1,2,3-Triazole-Linked Tetrazole Moieties, Evaluation of Anticancer Activity and Molecular Docking Studies
AbstractNovel hybrids containing 1,2,3-triazole linked tetrazole derivatives were synthesized and characterized by various analytical techniques like
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Transcriptomic and Molecular Docking Analysis Reveal Virulence Gene Regulation-Mediated Antibacterial Effects of Benzyl Isothiocyanate Against Staphylococcus aureus
Staphylococcus aureus ( S. aureus ) is a common pathogen that can cause many serious infections. Thus, efficient and practical techniques to fight S....
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Molecular Docking in Drug Designing and Metabolism
The traditional drug discovery methods and analysis of drug target interactions and physiological responses through biological experiments are...
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Design, synthesis, molecular docking studies and biological evaluation of thiazole carboxamide derivatives as COX inhibitors
BackgroundNonsteroidal anti-inflammatory drugs (NSAIDs) have been the most commonly used class of medications worldwide for the last three decades.
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Synthesis and characterization of some benzidine-based azomethine derivatives with molecular docking studies and anticancer activities
In this study, a benzidine-based azomethine derivate 2 with a proposed new mechanism and its two derivatives 4a-b have been designed, synthesized and...
