Evaluation of doxorubicin and β-lapachone analogs as anticancer agents, a biological and computational study.

We have conducted an experimental and computational evaluation of new doxorubicin (4a-c) and β-lapachone (5a-c) analogs. These novel anticancer analogs were previously synthesized, but had not been tested or characterized until now. We have evaluated their antiproliferative and DNA cleavage inhibition properties using breast (MCF-7 and MDA-MB-231) and prostate (PC3) cancer cell lines.

Modeling Adsorption of CO in Rutile Metallic Oxide Surfaces: Implications in CO Catalysis.

CO is the most abundant greenhouse gas, and for this reason, it is the main target for finding solutions to climatic change. A strategy of environmental remediation is the transformation of CO to an aggregated value product to generate a carbon-neutral cycle. CO reduction is a great challenge because of the large C=O dissociation energy, ~179 kcal/mol.

Grammatical evolution-based design of SARS-CoV-2 main protease inhibitors.

A series of SARS-CoV-2 main protease (SARS-CoV-2-M) inhibitors were modeled using evolutive grammar algorithms. We have generated an automated program that finds the best candidate to inhibit the main protease, M, of SARS-CoV-2. The candidates were constructed based on a pharmacophore model of the above-mentioned target; relevant moieties of such molecules were modified using data-basis sets with similar chemical behavior to the reference moieties.

Modeling Adsorption and Optical Properties for the Design of CO Photocatalytic Metal-Organic Frameworks.

Four Metal-Organic Frameworks (MOFs) were modeled (IRMOF-C-BF, IRMOF-C-(2)-BF, IRMOF-C'-BF, and IRMOF-C-CHBF) based on IRMOF-1. A series of linkers, based on Frustrated Lewis Pairs and coumarin moieties, were attached to IRMOF-1 to obtain MOFs with photocatalytic properties. Four different linkers were used: (a) a BF attached to a coumarin moiety at position 3, (b) two BF attached to a coumarin moiety in positions 3 and 7, (c) a BF attached in the coumarin moiety at position 7, and (d) a CHBF attached at position 3.