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A computational study to identify Sesamol derivatives as NRF2 activator for protection against drug-induced liver injury (DILI).
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1709, doi. 10.1007/s11030-023-10686-8
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TNF<sub>i</sub>pred: a classification model to predict TNF-α inhibitors.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1697, doi. 10.1007/s11030-023-10685-9
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Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1681, doi. 10.1007/s11030-023-10683-x
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Network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of anti-aging action of Tinospora cordifolia.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1743, doi. 10.1007/s11030-023-10684-w
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Microwave-assisted enzymatic synthesis of geraniol esters in solvent-free systems: optimization of the reaction parameters, purification and characterization of the products, and biocatalyst reuse.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1665, doi. 10.1007/s11030-023-10682-y
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Identification of phytochemical inhibitors targeting phosphate acetyltransferase of Mycoplasma genitalium: insights from virtual screening and molecular dynamics studies.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1651, doi. 10.1007/s11030-023-10681-z
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Discovery of novel flavonoid derivatives as potential dual inhibitors against α-glucosidase and α-amylase: virtual screening, synthesis, and biological evaluation.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1629, doi. 10.1007/s11030-023-10680-0
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Identification of Mulberrofuran as a potent inhibitor of hepatitis A virus 3C<sup>pro</sup> and RdRP enzymes through structure-based virtual screening, dynamics simulation, and DFT studies.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1609, doi. 10.1007/s11030-023-10679-7
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Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1189, doi. 10.1007/s11030-023-10648-0
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Identification of potential Akt activators: a ligand and structure-based computational approach.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1485, doi. 10.1007/s11030-023-10671-1
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Curcumin interferes with chitin synthesis in Aedes aegypti: a computational and experimental investigation.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1505, doi. 10.1007/s11030-023-10672-0
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Design, synthesis, molecular docking, and dynamic studies of novel thiazole derivatives incorporating benzimidazole moiety and assessment as antibacterial agents.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1565, doi. 10.1007/s11030-023-10675-x
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Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1531, doi. 10.1007/s11030-023-10673-z
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- Article
Enantioselective organocatalytic Friedel–Crafts reaction of electron-rich phenols and isatins by Takemoto's thiourea catalyst.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1733, doi. 10.1007/s11030-023-10678-8
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Molecular iodine catalyzed C(sp2)–H sulfenylation of biologically active enaminone compounds under mechanochemical conditions and studies on their biocidal activity including molecular docking and DFT.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1597, doi. 10.1007/s11030-023-10677-9
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Novel fluoroquinolones analogues bearing 4-(arylcarbamoyl)benzyl: design, synthesis, and antibacterial evaluation.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1577, doi. 10.1007/s11030-023-10676-w
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Exploring molecular fingerprints of different drugs having bile interaction: a stepping stone towards better drug delivery.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1471, doi. 10.1007/s11030-023-10670-2
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Synthesis, antidiabetic activity and molecular docking studies of novel aryl benzylidenethiazolidine-2,4-dione based 1,2,3-triazoles.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1551, doi. 10.1007/s11030-023-10674-y
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Recent synthetic approaches towards thienothiophenes: a potential template for biologically active compounds.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1793, doi. 10.1007/s11030-023-10647-1
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Coumarin linked thiazole derivatives as potential α-glucosidase inhibitors to treat diabetes mellitus.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1239, doi. 10.1007/s11030-023-10652-4
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Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1175, doi. 10.1007/s11030-023-10646-2
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New apoptotic anti-triple-negative breast cancer theobromine derivative inhibiting EGFRWT and EGFR<sup>T790M</sup>: in silico and in vitro evaluation.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1153, doi. 10.1007/s11030-023-10644-4
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Molecular docking and simulation studies of some pyrazolone-based bioactive ligands targeting the NF-κB signaling pathways.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1459, doi. 10.1007/s11030-023-10668-w
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Extraction, isolation, synthesis, and biological evaluation of novel piperic acid derivatives for the treatment of Alzheimer's disease.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1439, doi. 10.1007/s11030-023-10667-x
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Targeting lipid-sensing nuclear receptors PPAR (α, γ, β/δ): HTVS and molecular docking/dynamics analysis of pharmacological ligands as potential pan-PPAR agonists.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1423, doi. 10.1007/s11030-023-10666-y
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Microwave produced 8-methyl-1,2,4,8-tetraazaspiro[4.5]dec-2-en-3-amine derivatives: their in vitro and in silico analysis.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1409, doi. 10.1007/s11030-023-10665-z
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Virtual screening of FOXO3a activators from natural product-like compound library.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1393, doi. 10.1007/s11030-023-10664-0
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Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1377, doi. 10.1007/s11030-023-10663-1
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Structural insights and cytotoxicity evaluation of benz[e]indole pyrazolyl-substituted amides.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1363, doi. 10.1007/s11030-023-10662-2
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Design, synthesis of benzimidazole tethered 3,4-dihydro-2H-benzo[e] [1, 3] oxazines as anticancer agents.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1347, doi. 10.1007/s11030-023-10661-3
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Identification of the potential TLR7 antagonists by virtual screening and experimental validation.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1335, doi. 10.1007/s11030-023-10660-4
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A novel compound to overcome influenza drug resistance in endonuclease inhibitors.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1323, doi. 10.1007/s11030-023-10659-x
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Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1305, doi. 10.1007/s11030-023-10658-y
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Structure-based drug design-guided identification of estrogen receptor binders.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1291, doi. 10.1007/s11030-023-10657-z
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GluN2B subunit selective N-methyl-D-aspartate receptor ligands: Democratizing recent progress to assist the development of novel neurotherapeutics.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1765, doi. 10.1007/s11030-023-10656-0
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N-substituted tetrahydro-beta-carboline as mu-opioid receptors ligands: in silico study; molecular docking, ADMET and molecular dynamics approach.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1273, doi. 10.1007/s11030-023-10655-1
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Conjugates of ibuprofen inhibit CHIKV infection and inflammation.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1261, doi. 10.1007/s11030-023-10654-2
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Synthesis of bis-thiohydantoin derivatives as an antiproliferative agents targeting EGFR inhibitory pathway.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1249, doi. 10.1007/s11030-023-10653-3
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Design, synthesis, and evaluation of 2,2'-bipyridyl derivatives as bifunctional agents against Alzheimer's disease.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1225, doi. 10.1007/s11030-023-10651-5
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Discovery of novel direct small-molecule inhibitors targeting HIF-2α using structure-based virtual screening, molecular dynamics simulation, and MM-GBSA calculations.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1203, doi. 10.1007/s11030-023-10650-6
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Structure based High-Throughput Virtual Screening, Molecular Docking and Molecular Dynamics Study of anticancer natural compounds against fimbriae (FimA) protein of Porphyromonas gingivalis in oral squamous cell carcinoma.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1141, doi. 10.1007/s11030-023-10643-5
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Identification of a 1, 8-naphthyridine-containing compound endowed with the inhibition of p53-MDM2/X interaction signaling: a computational perspective.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1109, doi. 10.1007/s11030-023-10637-3
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Design, synthesis and neuraminidase inhibitory activity of 4-methyl-5-(3-phenylacryloyl) thiazoles.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1129, doi. 10.1007/s11030-023-10639-1
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Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1093, doi. 10.1007/s11030-023-10636-4
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Recent updates on structural insights of MAO-B inhibitors: a review on target-based approach.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1823, doi. 10.1007/s11030-023-10634-6
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Design, synthesis and biological activity evaluation of novel covalent S-acylation inhibitors.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1073, doi. 10.1007/s11030-023-10633-7
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Anti-tubercular activity evaluation of natural compounds by targeting Mycobacterium tuberculosis resuscitation promoting factor B inhibition: An in silico study.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1057, doi. 10.1007/s11030-023-10632-8
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Antiviral activity evaluation and action mechanism of myricetin derivatives containing thioether quinoline moiety.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1039, doi. 10.1007/s11030-023-10631-9
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Anticancer activity, DFT study, ADMET prediction, and molecular docking of novel α-sulfamidophosphonates.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1023, doi. 10.1007/s11030-023-10630-w
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Monoamine oxidase inhibition properties of 2,1-benzisoxazole derivatives.
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- Molecular Diversity, 2024, v. 28, n. 3, p. 1009, doi. 10.1007/s11030-023-10628-4
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