molecular docking and dynamics simulation analyses (Biomol GmbH)
90
Structured Review
Biomol GmbH
molecular docking and dynamics simulation analyses
Molecular Docking And Dynamics Simulation Analyses, supplied by Biomol GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/docking+simulation+analyses/molecular+docking/pm29859460-364-1-27
Average 90 stars, based on 1 article reviews
Molecular Docking And Dynamics Simulation Analyses, supplied by Biomol GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/docking+simulation+analyses/molecular+docking/pm29859460-364-1-27
Average 90 stars, based on 1 article reviews
molecular docking and dynamics simulation analyses - by Bioz Stars,
2026-11
90/100 stars
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Biomarker Discovery:Article Title: Molecular interactions of <i>Andrographis paniculata</i> Burm. f. Active Compound with Nuclear Receptor (CAR and PXR): An In Silico Assessment Approach Article Snippet: .. [28] Shivanika, C., Deepak Kumar, S., Ragunathan, V., Tiwari, P., Sumitha, A., and Devi, P.B, 2020, Article Title: Synthesis and characterization of N-substituted thiosemicarbazones: DNA/BSA binding, molecular docking, anticancer activity, ADME study and computational investigations Article Snippet: A series of thiosemicarbazones with the general formula, R −CH = N −NH −C(S) −R 1 [R = C 6 H 5 F & R 1 = C 4 H 9 NO (TL1), R = C 8 H 10 O 2 & R 1 = C 4 H 9 NO (TL2), R = C 6 H 5 F & R 1 = C 4 H 9 N (TL3), R = C 6 H 5 Br & R 1 = C 4 H 9 N (TL4)] were synthesized.. The UV–Visible, Infra-red, NMR and HRMS spectra were used to confirm compounds.. The single-crystal X-ray diffraction (XRD) technique was used to determine the molecular composition of TL3 and TL4. Isolation:Article Title: Green synthesis of gold nanoparticles using quercetin biomolecule from mangrove plant, Ceriops tagal: Assessment of antiproliferative properties, cellular uptake and DFT studies Article Snippet: Synthesis, structural elucidation and in vitro cytotoxic properties of quercetin gold nanoparticles (QuAuNPs) were derived from the mangrove plant, Ceriops tagal .. UV–Visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) were used to characterize the quercetin Au-NPs while UV–Vis spectral analysis noted a strong surface plasmon resonance (SPR) band at 430 nm.. From the FT-IR results, the peaks obtained indicate their relation to phenols, flavonoids, and anthocyanins with the inference of their role as reducing agents. In Vitro:Article Title: Green synthesis of gold nanoparticles using quercetin biomolecule from mangrove plant, Ceriops tagal: Assessment of antiproliferative properties, cellular uptake and DFT studies Article Snippet: Synthesis, structural elucidation and in vitro cytotoxic properties of quercetin gold nanoparticles (QuAuNPs) were derived from the mangrove plant, Ceriops tagal .. UV–Visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) were used to characterize the quercetin Au-NPs while UV–Vis spectral analysis noted a strong surface plasmon resonance (SPR) band at 430 nm.. From the FT-IR results, the peaks obtained indicate their relation to phenols, flavonoids, and anthocyanins with the inference of their role as reducing agents. other:Article Title: Novel cyclohepta[b]thiophene derivative incorporating pyrimidine, pyridine, and chromene moiety as potential antimicrobial agents targeting DNA gyrase Article Snippet: The emergence of drug-resistant microbes is responsible for high morbidity and mortality worldwide.. In our endeavors to cultivate novel and effectual antimicrobial agents, we present the triumphant synthesis of a novel class of cyclohepta-thieno-pyrimidins 4-8 , cyclohepta[ b ]thiophene appended 2-imino-2 H chromene-3-carboxamide and 3-imino-3 H -benzo[ f ]chromene-2-carboxamide derivatives 9-11 molecules, to enrich their biological behavior.. The desired molecules had undergone in-vitro appraisal for their antimicrobial activity, demonstrating encouraging results. Article Title: ADMET prediction, Docking, DM analysis and antibacterial screening of epoxy furan-clerodanes from Croton hypoleucus Article Snippet: Three new epoxy-clerodanes bearing a furan ring named hypoleins D – F ( 1 − 3 ) as well as compounds know hypoleins A − C , and crotonpenes A and B were isolated from roots of Croton hypoleucus .. The structures of hypoleins D – F were elucidated by the analysis of IR, HRMS and 1D, 2D data.. All clerodanes ( 1 − 8 ) possess an epoxy ring C-3/C-4 and one furan ring at C-12. Article Title: In silico and in vitro antioxidant potential of Thymus serpyllum L. essential oil Article Snippet: Baumler, K. Dev, Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in silico approach to enhance the bio-availability of antibiotics, Article Title: Click reaction inspired synthesis, antimicrobial evaluation and in silico docking of some pyrrole-chalcone linked 1,2,3-triazole hybrids Article Snippet: The discovery of small organic molecules as new antimicrobial agents is a promising strategy for encountering the problem of multidrug-resistant microbial strains.. In an attempt to identify new azole-based antimicrobials, a library of new pyrrole based chalcone linked 1,2,3-triazoles was synthesized via CuAAC reaction of pyrrole-chalcone based terminal alkynes with in situ generated organic azides.. Newly synthesized hybrids were structurally characterized using IR, 1 H, & 13 C NMR and MS data. Article Title: In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies Article Snippet: Due to the role of enzyme PIN1 in cancer cells, PIN1 is a promising therapeutic target.. The study of the mechanism between PIN1 and thiazole inhibitors was carried out operating 3D-QSAR modeling, molecular docking, molecular dynamics simulations, in order to design high activity inhibitors.. The optimal CoMSIA / SH model showed good reliability and satisfactory predictability Q 2 = 0.717, R 2 = 0.961, R 2 pred = 0.740. |