A New and an Eco-Friendly Approach for the Construction of Multi-Functionalized Benzenes with Computational Studies
Thirupathi Damera1, Ramakanth Pagadala1
1Chemistry Division, Department of H&S, CVR College of Engineering, Mangalpally, Ibrahimpatnam, Hyderabad, Telangana, India.
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.
More Related Videos
Related Concept Videos
Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism
Directing and Steric Effects in Disubstituted Benzene Derivatives
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Structure of Benzene: Kekulé Model
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
Structure of Benzene: Molecular Orbital Model
Benzene to Phenol via Cumene: Hock Process


