Recently, in silico tools help to predict new inhibitors of SARS-CoV-2. In this study, the new compounds based on the remdesivir structure (12 compounds) were designed. Experimental approach: The main interactions of remdesivir and designed compounds were investigated in the 3CLpro active site....
The present in silico study has unraveled the binding potential of ECG with the NSP16. The best binding energy for the interaction was recorded as −8.5 kcal/mol. ECG formed H-bonds with the six amino acids viz. Tyr132; Asn29; Asn198; Lys170; Glu173; and Ser202 of NSP16. Hyd...
In the present study, an in silico approach has been taken to understand the overall physical parameters, primary, secondary and tertiary structure of proteins, functional analysis, domains and motifs, protein model and Phylogenetic analysis of bacterial xylanases. 2. Materials and methods 2.1. ...
In silico studies22,24,25,26,27, in the dense regime have been instrumental in describing and classifying experimentally observed collective active motion. Continuum active gel theories28,29 are able to capture many aspects of cell mechanics30, including spontaneous flow of cortical actin31 and ...
In silico studies, synthesis and pharmacological evaluation to explore multi-targeted approach for imidazole analogues as potential cholinesterase inhibitors with neuroprotective role for Alzheimer's disease 喜欢 0 阅读量: 6 作者:Gurjar,S Archana,Darekar,N Mrunali,Yeong,K Yoon,Ooi,Luyi ...
Trinity College Dublin School of Chemistry, Dublin, Ireland Research articleOpen access Synthesis, structural characterization,in vitrobiological evaluation andin silicomolecular docking of some new 1,2,3-Benzotriazole-based Schiff base derivatives
In silico validation Secondary quality control analysis of genotype calls, often of top association results, that passed the initial harmonization process to ensure that differences in processing do not drive important association signals. Partial replication Repeating association analysis reusing some data ...
IABP versus Impella Support in Cardiogenic Shock: “In Silico” Study. J. Cardiovasc. Dev. Dis. 2023, 10, 140. https://doi.org/10.3390/jcdd10040140 AMA Style De Lazzari B, Capoccia M, Badagliacca R, Bozkurt S, De Lazzari C. IABP versus Impella Support in Cardiogenic Shock: “In ...
In Silico Modeling Study of Curcumin Diffusion and Cellular Growth. Applied Sciences. 2022; 12(19):9749. https://doi.org/10.3390/app12199749 Chicago/Turabian Style Aquines, Osvaldo, Annel Saavedra-Hernández, Natalia Urbina-Arias, Elda M. Melchor-Martínez, Juan Eduardo Sosa-Hernández, Felipe ...
In silico approaches to tackle coronary artery disease: where we are, where we are going. Edited byDr. Giuseppe De Nisco,Dr. Maurizio Lodi Rizzini,Dr. Alessandro Veneziani,Professor Alison L. Marsden 5 May 2025 Exploring the Frontiers of Radiomics: Unveiling Novel Insights through Advanced Techniqu...