A New and an Eco‐Friendly Approach for the Construction of Multi‐Functionalized Benzenes with Computational Studies

Abstract

The new path chosen is more appropriate in the context of green chemistry. This research aims to construct 5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile (THNDC) and 1,2,3,4-tetrahydroisoquinoline-6,8-dicarbonitrile (THIDC) derivatives via the cyclization of three easily obtainable reactants under an environmentally benign mortar and pestle grinding technique. Notably, the robust route offers an esteemed opportunity for the introduction of multi-substituted benzenes and ensures the good compatibility of bioactive molecules. Furthermore, the synthesized compounds are investigated using docking simulations with two representative drugs (6c and 6e) for target validation. The physicochemical, pharmacokinetic, drug-like properties (ADMET), and therapeutic friendliness characteristics of these synthesized compounds are computed.

2‐Aminopyrazine catalyzed three‐component and one‐pot construction of 2‐amino‐4H‐chromene‐3‐carbonitrile by mortar‐pestle grinding and molecular docking studies

“…Moreover, it eliminates the need for large amounts of solvent, making it a greener alternative. The integration of green and innovative synthetic methodologies like the grinding approach is vital for the sustainable advancement of organic chemistry and pharmaceutical sciences [20,21]. Multicomponent reactions (MCRs) have revolutionized synthetic organic chemistry by enabling the rapid assembly of complex molecules from simple starting materials in a single step.…”

Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

“…Overall, the MCRs are well‐known to produce new cyclic molecules like imidazole, diazepines, dihydropyridines, quinazolines, quinolines, spiro‐heterocycles, naphthyridines, and pyrimidines that are commonly identified in clinical assessment 3,4 . MCRs approach offers environmentally safe, high yields, economy, reduced reaction time, and supplies as a suitable pathway for the formation of a group of new chemical articles 5–10 . Additionally, to enhance the reaction rate, obtain yield, and reduce time and economy, many scientists were concentrating on the utilization of microwave (MW) techniques in MCRs.…”

“…3,4 MCRs approach offers environmentally safe, high yields, economy, reduced reaction time, and supplies as a suitable pathway for the formation of a group of new chemical articles. [5][6][7][8][9][10] Additionally, to enhance the reaction rate, obtain yield, and reduce time and economy, many scientists were concentrating on the utilization of microwave (MW) techniques in MCRs. Nowadays, various transition metals chelate are extensively applied catalytic processes in different approaches, particularly through coupling reactions.…”

A Concise Review of Multicomponent Reactions Using Novel Heterogeneous Catalysts under Microwave Irradiation

“…In general, the multicomponent reactions are synthetic hub to produce novel cyclic compounds such as quinazolines, diazepines, naphthyridines, dihydropyridines, quinolines, pyrimidines, spiro-heterocycles and imidazole's which are widely recognized in clinical evaluation [3,4]. The multicomponent reaction techniques offers excellent yields, economy, shortened reaction time, environmentally safe, and serves as a useful mechanism for the creation of a library of novel chemical entities [5][6][7][8][9][10]. Further, to increase the reaction rate and product yield and decrease reaction time and economy, many researchers have been focusing on the utilisation of microwave techniques in multicomponent reactions.…”