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Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and multivariate models

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Computational Chemistry 2023年第1期11卷 1-23页

作者： Josué de Jesus Oliveira Araújo Ricardo Morais de Miranda Jeferson Stiver Oliveira de Castro Antonio Florêncio de Figueiredo Ana Cecília Barbosa Pinheiro Sílvia Simone dos Santos Morais Marcos Antonio Barros dos Santos Andréia de Lourdes Ribeiro Pinheiro Andréia de Lourdes Ribeiro Pinheiro Fábio dos Santos Gil Heriberto Rodrigues Bitencourt Gustavo Nery Ramos Alves José Ciríaco Pinheiro Laboratório de Química Teórica e Computacional Universidade Federal do Pará Belém PA Brasil Instituto Federal de Educaç ã o Ciência e Tecnologia do Pará Belém PA Brasil Universidade do Estado do Amapá Macapá AP Brasil Fundaç ã o Santa Casa de Misericórdia do Pará Belém PA Brasil Universidade do Estado do Pará Barcarena PA Brasil Departamento de Biologia Universidade do Estado do Maranh&atilde o S&atilde o Luís MA Brasil Laboratório de Síntese Organica Universidade Federal do Pará Belém PA Brasil

Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.

关键词： Artemisinins Antimalarial Potential Molecular Electrostatic Potential Ligand-Heme Interaction multivariate models

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High-Throughput Chemotyping of Cannabis and Hemp Extracts Using an Ultraviolet Microplate Reader and multivariate Classifiers

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Journal of Analysis and Testing 2018年第3期2卷 210-222页

作者： Zewei Chen Peter de Boves Harrington Steven F.Baugh Clippinger Laboratories Department of Chemistry and BiochemistryCenter for Intelligent Chemical InstrumentationOhio UniversityAthensOH 45701USA Chemistry Mapping Inc.5902 McIntyre St.GoldenCO 80403USA

As the use of Cannabis products as natural medicines burgeons,it is also appearing as a food *** is important to screen Cannabis samples as ingredients by profiling their chemical compositions,which is referred to as *** sets of botanical extracts were *** first set is referred to as Cannabis contained plant materials from 15 samples of the sativa,indica,and hybrids of the two *** second set contained 20 extracts from the variety of Cannabis sativa with low tetrahydrocannabinol(THC)concentrations,i.e.,below 0.3%,and,henceforth,will be referred to as *** ultraviolet(UV)microplate reader provides a cost-effective and high-throughput method for identifying chemotypes of plant extracts by their *** microplate reader affords rapid measurements of small volumes,e.g.,50μL,which demonstrates a potential to significantly reduce the analysis time and cost for Cannabis and hemp chemotyping or chemi-cal *** samples were measured on different days to demonstrate the robustness of the *** difference resolution(PDR)maps were used to visualize the separations among the *** multivariate classifiers,fuzzy rule-building expert system(FuRES),super partial least squares-discriminant analysis(sPLS-DA),support vector machine(SVM),and two tree-based support vector machines(SVMtreeG and SVMtreeH)were *** classifiers were validated with ten bootstrapped Latin partitions(BLPs).For the Cannabis extracts,the SVMtreeG yielded the best performance and the classification accuracy was 99.1±0.4%for spectra collected in the nonlinear absorbance *** the hemp extracts,the SVM classifier performed the best with a 97.4±0.6%classification *** results demonstrate that the UV microplate reader coupled with multivariate classifiers can be used as a high-throughput and cost-effective approach for chemotyping Cannabis.

关键词： Cannabis extracts Hemp extracts Ultraviolet microplate reader multivariate models High-throughput chemotyping Chemometrics Projected difference resolution map

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