Exploring novel derivatives of isatin-based Schiff bases as multi-target agents: design, synthesis,in vitrobiological evaluation, andin silicoADMET analysis with molecular modeling simulations

Abstract

Recently, scientists developed a powerful strategy called “one drug-multiple targets” to discover vital and unique therapies to fight the most challenging diseases.

In vitro biological studies and computational prediction-based analyses of pyrazolo[1,5-a]pyrimidine derivatives

“…The data on the antioxidant activities, anti-diabetic, anti-Alzheimer's and anti-arthritic activities of the tested derivative were positively correlated. 39,51 Additionally, N-(4-chlorophenyl)-pyrazolo[1,5-a]pyrimidine 12b exhibited higher anti-arthritic activity due to the presence of 4-chlorophenyl rings, as suggested by Mezgebe and Mulugeta. 89 2.2.4.…”

“…Based on the scientic truths mentioned above about antioxidant agents, diabetes mellitus, Alzheimer's disease, cancer, disease statistics in the Arab world, and therapeutic strategies, the bioactive pyrazolo[1,5-a]pyrimidine and its drug derivatives as well as the continuation of our target of synthesizing bioactive nitrogenous derivatives, [42][43][44] in addition to the concept of multi-target drugs, [45][46][47][48][49][50][51] and the relationship between diverse diseases. [52][53][54] Accordingly, in this work, we selected the two pyrazolo[1,5-a]pyrimidines 12a and 12b, which possess pharmacology activities against MCF-7 and HepG-2 cell lines, respectively, 55 and possess promising antimicrobial and immunomodulatory activities 56 for evaluating of their biological potentials as antioxidant, anti-diabetic, anti-Alzheimer, antiarthritic, and anticancer agents.…”

A new class of anti-proliferative activity and apoptotic inducer with molecular docking studies for a novel of 1,3-dithiolo[4,5-b]quinoxaline derivatives hybrid with a sulfonamide moiety

“…The molecular docking studies for the most active 1,3-dithiolo[4,5- b ]quinoxaline derivative 12 inside the active sites of the Bcl-2 (PDB: ), EGFR (PDB: ), and VEGFR-2 (PDB: ) were performed using Molecular Operating Environmental (MOE) 89–92 version 2009.10. All these proteins were downloaded from the protein data bank (access 14/1/2023).…”

Design, Synthesis and In Silico Molecular Docking Evaluation of New Series of 1,2,3‐Triazole Derivatives as Potent Antimicrobial Agents

“…The physicochemical properties and drug-likeness of chalcones based benzooxepine-1,2,3-triazole 4 a-k was computed via the SwissADME portal http://www.swissadme.ch/index.php. [52] The Molsoft LLC website https://www.molsoft.com/mprop/ was utilised to compute the drug-likeness scores. Novel medications and formulations are chosen based on their physicochemical qualities, which include molecular weight, molar refractivity, solubility, topological polar surface area, and hydrogen bonding capabilities.…”