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Synthesis and characterization of hydrazones and their transition metal complexes: antimicrobial, antituberculosis and antioxidant activity
In the search of potential bioactive compounds, we have synthesized new Co(II), Ni(II), Cu(II) and Zn(II) metal complexes of hydrazone ligands...
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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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Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches
ContextStaphylococcus aureus is a highly pathogenic organism that is the most common cause of postoperative complications as well as severe...
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Biological activity, chemical composition, and molecular docking of Eugenia punicifolia (Kunth) DC
There is a significant effort to explore the potential pharmacological activity of natural products derived from plant extracts. The goal is to...
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A Computational Study of Carbazole Alkaloids from Murraya koenigii as Potential SARS-CoV-2 Main Protease Inhibitors
Despite COVID-19 vaccination, immune escape of new SARS-CoV-2 variants has created an urgent priority to identify additional antiviral drugs....
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Combined structure and ligand-based design of dual BACE-1/GSK-3β inhibitors for Alzheimer’s disease
Alzheimer's disease (AD) is a multifactorial neurodegenerative disorder that leads to progressive mental, behavioral, and functional decline...
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Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach
ContextThe COVID-19 (coronavirus disease 19) pandemic brought on by the SARS-CoV-2 outbreak (severe acute respiratory syndrome coronavirus 2) has...
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Development and Application of DropletProbe Mass Spectrometry for Examining Biodistribution of Therapeutics
dropletProbe mass spectrometry is a novel technique for molecular characterization of surfaces. It can be used for rapid ex vivo analysis of...
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In Silico Screening of Plant-Derived Anti-virals from Shorea hemsleyana (King) King ex Foxw Against SARS CoV-2 Main Protease
Shorea hemsleyana (King) King ex Foxw is used to treat various ailments in humans. Numerous biological activities have been reported previously. The...
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Computational discovery of novel human LMTK3 inhibitors by high throughput virtual screening using NCI database
Breast cancer is the most common cause for women’s deaths worldwide. LMTK3 has been demonstrated as critical biomarker for ER α positive breast...
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Antioxidant activities of Alyssum virgatum plant and its main components
The antioxidant properties of methanol extract of above-ground parts of Alyssum virgatum , an endemic plant, were analyzed. Together with their total...
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Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach
IntroductionM 6 A modification in transcriptome is critical in regulating different cellular processes, including cancer. In human beings, METTL3 is...
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Network pharmacology of apigeniflavan: a novel bioactive compound of Trema orientalis Linn. in the treatment of pancreatic cancer through bioinformatics approaches
Pancreatic cancer is the seventh most prevalent cause of mortality globally. Since time immemorial, plant-derived products have been in use as...
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Newly synthesized piperazine derivatives as tyrosinase inhibitors: in vitro and in silico studies
In this study, a series of new organic compounds with piperazine as a fundamental skeleton was synthesized and evaluated for their tyrosinase...
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Cofactor-Receptor Interaction-Based Pharmacophore Design for Development of Novel Inhibitors: A Case Study Against Tuberculosis
Pharmacophore modelling has evolved over a century now to become an indispensable part of computer-aided drug design (CADD) that is quite diversified...
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In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN)
Thymoquinone, as one of the main constituents of black seed, has impressive medicinal properties. In the present study, the interaction of this...
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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...
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The Therapeutic Potential of 2-{[4-(2-methoxyphenyl)piperazin-1-yl]alkyl}-1H-benzo[d]imidazoles as Ligands for Alpha1-Adrenergic Receptor - Comparative In Silico and In Vitro Study
Adrenergic receptors are among the most studied G protein-coupled receptors. Activation or blockade of these receptors is a major therapeutic...
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Virtual Screening, Molecular Docking Studies and DFT Calculations of Novel Anticancer Flavonoids as Potential VEGFR-2 Inhibitors
Angiogenesis is one of the hallmarks of cancer that helps in the development of new abnormal blood vessels from preexisting blood vessels. The key...
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Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents
Malaria infection continues to pose a substantial threat to human health in the twenty-first century. The parasites’ resistance against conventional...
