Herein we report the synthesis of organic selenide-based maleanilic and succinanilic acids in good yields (up to 95%). Their structural identities were elucidated by spectroscopic techniques (e.g., IR, ¹H- & ¹³C-NMR, and MS). The ADMET analysis, molecule electrostatic potential map, DFT, and frontier molecular orbital were used to study the organoselenium compounds’ pharmacokinetics, drug-likeness characteristics, geometries, and chemical and electronic properties. Moreover, a molecular docking tool was employed to investigate the organic selenides’ ability to inhibit the SARS-CoV-2 Mpro target (PDB: 7BFB). Within this context, organic selenides exhibited promising binding affinities to the SARS-CoV-2 Mpro receptor in the following order (12 > 11 > 10 > 9 > 7 > 8). Furthermore, molecular dynamics simulations were also carried out for 200 ns to evaluate the exact behavior of the most active compound (12) within the M^pro binding pocket of SARS-CoV-2 compared with its co-crystallized inhibitor (Co).

Quinoline, isoxazole, and pyridothiazolopyrimidinone derivatives are novel compounds with significant biological activity, exhibiting anticancer properties and holding promising therapeutic applications. This investigation synthesized new heterocyclic compounds in high yields from quinoline-2-thioxo-pyridopyrimidinone and assessed their anticancer activities. Additionally, it conducted molecular docking, ADMET analysis, and molecular dynamics simulations. A new series of quinoline-pyridothiazolopyrimidine derivatives has been synthesized using advanced techniques. The structures of the new compounds were confirmed using IR, NMR, MS and elemental analysis. All compounds were tested in vitro for their anticancer activity. Isoxazole and thiazolopyridopyrimidinones displayed the highest activity against several cancer cell lines. Docking simulations revealed that compounds 5d, 5e, 11a, and 11b exhibited favorable binding energies and effectively interacted with the active sites of the EGFR, CDK2, ERα, and VEGFR receptors. The ADMET analysis of these compounds demonstrated compliance with Pfizer's rules. Molecular dynamics simulations confirmed the stability of complexes formed by compounds 5d, 11a, and 11b with CDK2, ERα, VEGFR, and EGFR. The root mean square deviation (RMSD) values were recorded, while the root mean square fluctuation (RMSF) values ranged from 0.10 to 0.6 nm. The solvent-accessible surface area (SASA) values were measured to be between 135-145 nm², 125-130 nm², 155-165 nm², and 160-175 nm². The cytotoxicity (IC₅₀) and selectivity index are presented in Tables. Molecular docking analyses showed that compounds 5d, 5e, 11a, and 11b demonstrated significant binding energies. These consistent results support the notion that both practical and theoretical studies align regarding the anticancer properties of these new compounds. Furthermore, these findings emphasize the potential of these compounds in ongoing drug development efforts.

Twenty-three new derivatives of (R/S)-TDHPM-5-carboxanilide have been synthesized with up to 99% yield. All racemates were separated using chiral HPLC (Prep LC) which provided up to 99.99% purity. AC was determined using circular dichroism spectra.

This review article discusses the recent progress in synthesizing seven-membered ring 1,3,5-triazepine and benzo[f][1,3,5]triazepine derivatives. These derivatives can be either unsaturated, saturated, fused, or separated. This review covers strategies and procedures developed over the past two decades, including cyclo-condensation, cyclization, methylation, chlorination, alkylation, addition, cross-coupling, ring expansions, and ring-closing metathesis. This review discusses the synthesis of 1,3,5-triazepine derivatives using nucleophilic or electrophilic substitution reactions with various reagents such as o-phenylenediamine, 2-aminobenzamide, isothiocyanates, pyrazoles, thiazoles, oxadiazoles, oxadiazepines, and hydrazonoyl chloride. This article systematically presents new approaches and techniques for preparing these compounds. It also highlights the biological importance of benzo[f][1,3,5]triazepine derivatives, which have been used as drugs for treating nervous system diseases. This review aims to provide researchers with the necessary information to create and develop new derivatives of these compounds as quickly as possible.