Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical N 2, N 4, N 6-Trisubstituted-1,3,5-triazines

对称 N 2, N 4, N 6-三取代-1,3,5-三嗪的固相合成、DFT 计算、分子对接及生物学研究

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作者:Wajiha Akbar, Shahana Ehsan, Sabir Ali Siddique, Muhammad Sarfraz, Faiqa Shaheen, Ayesha Shafqat, Shahnaz, Muhammad Bilal Ahmed Siddique, Ayesha Saeed, Rashad Al-Salahi, Youness El Bakri

Abstract

A diversity-oriented, multicomponent convergent synthesis of symmetrical triazines through a one-pot protocol is presented in this research project. The assembly of trisubstituted triazines was initially carried out using easily available reagents through three different protocols, i.e., conventional, MW-assisted synthesis, and solid-supported MW-assisted synthesis using organic and inorganic support to carry out a comparative analysis as to which procedure best corresponds to a greener synthesis protocol. The compounds formed were characterized for structure elucidation and subjected to in vitro anticancer and antibacterial screening. Additionally, computational studies, such as DFT calculations and molecular docking analyses, were conducted.

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