Exploring the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study

Author:

Deienno Augusto Cisconi1ORCID,Gomes Ramon Hernany Martins2ORCID,Rossi André Luis Debiaso3ORCID,Simões Rafael Plana2ORCID,Batagin-Neto Augusto13ORCID

Affiliation:

1. São Paulo State University (UNESP), School of Sciences, POSMAT, Bauru, SP, Brazil

2. São Paulo State University (UNESP), Department of Bioprocesses and Biotechnology, School of Agriculture (FCA), Botucatu, SP, Brazil

3. São Paulo State University (UNESP), Department of Sciences and Technology, Institute of Sciences and Engineering, Itapeva, SP, Brazil

Funder

Brazilian National Council for Scientific and Technological Development

Improvement of Higher Education Personnel

Brazilian Financial Agency for Studies and Projects

Center for Scientific Computing (NCC/Grid-UNESP) of the São Paulo State University

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Reference44 articles.

1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Advanced Chemistry Development. (2021). ChemSketch. https://www.acdlabs.com/products/chemsketch/

3. Alimi Y. Bernstein A. Epstein J. et al. (2021). Report of the scientific task force on preventing pandemics. Harvard Global Health Institute and the Center for Climate Health and the Global Environment at Harvard T.H. Chan School of Public Health. Retrieved November 6 2023 from https://cdn1.sph.harvard.edu/wp-content/uploads/sites/2343/2021/08/PreventingPandemicsAug2021.pdf.

4. Gabedit-A graphical user interface for computational chemistry softwares

5. Modelling polymers with side chains: MEH-PPV and P3HT

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