Combinatorial MD/QM studies to develop novel ionic liquid-based anticancer drug delivery systems with aminium derived from carbohydrates as cationic components.

The main challenges in anticancer drug design include solubility in organic and aqueous phases, bioavailability, selective targeting of specific receptors, and low toxicity. Notably, solubility, bioavailability, and receptor-specific targeting are interconnected factors that significantly influence the therapeutic efficacy of anticancer drugs. The primary objective of this study is to design novel drug delivery systems based on ionic liquids.

Application of Functionalized Zn-Based Metal-Organic Frameworks (Zn-MOFs) with CuO in Heterocycle Synthesis via Azide-Alkyne Cycloaddition.

The main goal of this article is to discuss the expansion of click chemistry. A new catalyst composed of CuO nanoparticles embedded in Zn-MOF with the ligand 2,4,6-tris(4-carboxyphenoxy)-1,3,5-triazine (HL) is presented. The incorporation of CuO nanoparticles into the Zn-MOF structure led to desirable morphology and catalytic properties.

A convenient catalytic method for preparation of new tetrahydropyrido[2,3-]pyrimidines a cooperative vinylogous anomeric based oxidation.

In this study, a novel functionalized metal-organic frameworks MIL-125(Ti)-N(CHPOH) was designed and synthesized post-modification methodology. Then, MIL-125(Ti)-N(CHPOH) as a mesoporous catalyst was applied for the synthesis of a wide range of novel tetrahydropyrido[2,3-]pyrimidines as bioactive candidate compounds by one-pot condensation reaction of 3-(1-methyl-1-pyrrol-2-yl)-3-oxopropanenitrile, 6-amino-1,3-dimethylpyrimidine-2,4(1,3)-dione and aromatic aldehydes at 100 °C under solvent-free condition. Interestingly, the preparation of tetrahydropyrido[2,3-]pyrimidine was achieved vinylogous anomeric based oxidation mechanism with a high yield and short reaction time.

Design of ionic liquids containing glucose and choline as drug carriers, finding the link between QM and MD studies.

Designing drug delivery systems for therapeutic compounds whose receptors are located in the cytosol of cells is challenging as a bilayer cell membrane is negatively charged. The newly designed drug delivery systems should assist the mentioned drugs in passing the membrane barriers and achieving their targets. This study concentrated on developing novel ionic liquids (ILs) that interact effectively with cell membranes.

Design of amino acid- and carbohydrate-based anticancer drugs to inhibit polymerase η.

DNA polymerase η (polη) is of significant value for designing new families of anticancer drugs. This protein takes a role in many stages of the cell cycle, including DNA replication, translesion DNA synthesis, and the repairing process of DNA. According to many studies, a high level of expression of polη in most cases has been associated with low rates of patients' survival, regardless of considering the stage of tumor cells.