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Exploration of the molecular mechanism of tea polyphenols against pulmonary hypertension by integrative approach of network pharmacology, molecular docking, and experimental verification
Pulmonary hypertension, a common complication of chronic obstructive pulmonary disease, is a major global health concern. Green tea is a popular...
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COX-2 Enzyme Inhibitors Study and Efficacy Pharmacokinetic by Molecular Docking for some New Heterocyclic Rings Driver from Levofloxacin Drug
AbstractAssay methods using cyclooxygenase fluorescence inhibitors and the standard drug levofloxacin were used to determine the anti-inflammatory...
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Application of Molecular Dynamics to Expand Docking Program’s Exploratory Capabilities and to Evaluate Its Predictions
Recognition of the growing importance of RNA as a target for therapeutic or diagnostic ligands brings the importance of computational predictions of...
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Ultrasound Assisted Synthesis of Phenothiazine Based Chalcone Derivatives, Their Antibacterial Studies and Molecular Docking Against COVID-19 Virus Spike Protein Inhibitor
AbstractObjective: Phenothiazine and its derivatives have many biological effects, such as killing bacteria, protecting cells from damage, fighting...
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Design, Synthesis, Molecular Docking Anticancer, Antiproliferative and Antioxidant Studies of Novel Chalcones Derivatives
AbstractA series of chalcones were synthesized and characterized by different spectroscopic techniques. The antioxidant properties of the compounds...
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Synthesis, antimicrobial activity and molecular docking study of benzyl functionalized benzimidazole silver(I) complexes
In this study, a series of N- functionalized benzimidazole silver(I) complexes were prepared and characterized by FT-IR, 1 H, 13 C{ 1 H} NMR spectroscopy,...
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Quercetin’s Restorative Properties in Male Mice with 3-Nitropropionic Acid-induced Huntington-like Symptoms: Molecular Docking, Behavioral, and Biochemical Assessment
The neurotoxicity of 3-Nitropropionic acid (3-NP) is well known. Herein, the prophylactic versus therapeutic effects of quercetin (QCT) were...
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Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches
DNA methyl transferases (DNMTs) are one of the crucial epigenetic modulators associated with a wide variety of cancer conditions. Among the DNMT...
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An insight for the inhibition of anxiolytic and anti-convulsant effects in zebrafish using the curcumins via exploring molecular docking and molecular dynamics simulations
In the contemporary landscape, anxiety and seizures stand as major areas of concern, prompting researchers to explore potential drugs against them....
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Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies
Cisplatin is a cancer medication widely used today, but it still poses some problems due to its toxic properties in the body. To overcome this issue,...
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Based on molecular docking and real-time PCR technology, the two-component system Bae SR was investigated on the mechanism of drug resistance in CRAB
This study aimed to explore the role of the two-component system Bae SR in the mechanism of drug resistance in carbapenem-resistant A. baumannii ...
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Advancing the field of computational drug design using multicanonical molecular dynamics-based dynamic docking
Multicanonical molecular dynamics (McMD)-based dynamic docking is a powerful tool to not only predict the native binding configuration between two...
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Synthesis, Molecular Docking, Some Metabolic Enzyme Inhibition Properties, and Antioxidant Activity Studies of 1,4-Naphthoquinones
AbstractObjective: Naphthoquinones are compounds that are common in nature which have biological activity depending on the attachment of new...
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Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety
AbstractObjective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected...
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Discovery of Palbociclib as a potent c-Myc G4 stabilizer for lung cancer treatment using molecular docking, molecular dynamics simulation, and in vitro activity evaluation
Despite significant progress in lung cancer treatment, this disease remains a prevalent and serious global malignancy, leading to high rates of...
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Insecticidal Evaluation, Molecular Docking, and Structure-Activity Relationship Study of Some Synthesized Thiazole-Owing Hydrazone Derivatives Against Spodoptera frugiperda under Laboratory Conditions
AbstractObjective: The “fall armyworm” also known as Spodoptera frugiperda, is a maize pest that is native to North America. It invaded Africa in...
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Synthesis and Anti-Mycobacterium Activity of Some New N-Rich Heterocyclic Derivatives and Their Molecular Docking, and DFT Studies
AbstractObjective: Synthesis of N -rich heterocyclic derivatives; anti-TB activity, molecular docking, ADME-T, and computational studies. Methods: ...
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Synthesis of Novel Thiazolidine-4-One Derivatives, Their Cytotoxicity, Antifungal Properties, Molecular Docking and Molecular Dynamics
AbstractA new design of thiazolidin-4-one derivatives were evaluated for their cytotoxicity on CHO (Chinese Hamster ovary cells), SKOV3 (Human...
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In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies
The mpox virus (MPXV), a member of the Poxviridae family, which recently appeared outside of the African continent has emerged as a global threat to...
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Mechanism unravelling the effect of 1-Methylcyclopropene (1-MCP) through molecular docking approach and postharvest analysis in papaya
1-Methylcyclopropene (1-MCP), an ethylene receptor inhibitor, has been widely applied in delaying the ripening of fruits including several tropical...
