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

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

doi:10.1021/acsomega.4c01980

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

ACS Omega. 2024 Jul 31;9(32):34428-34444. doi: 10.1021/acsomega.4c01980. eCollection 2024 Aug 13.

Affiliations

¹ Department of Chemistry, Lahore College for Women University, Lahore 44444, Pakistan.
² Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-Ul-Jadeed Campus, Bahawalpur 63100, Pakistan.
³ School of Chemistry, University of the Punjab, Lahore 54590, Pakistan.
⁴ School of Botany, Minhaj University, Lahore 54770, Pakistan.
⁵ School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, People's Republic of China.
⁶ Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
⁷ Department of Theoretical and Applied Chemistry, South Ural State University, Lenin prospect 76, Chelyabinsk, 454080, Russian Federation.

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.