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对称的、、-三取代-1,3,5-三嗪的固相合成、密度泛函理论计算、分子对接及生物学研究

Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical , , -Trisubstituted-1,3,5-triazines.

作者信息

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

机构信息

Department of Chemistry, Lahore College for Women University, Lahore 44444, Pakistan.

Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-Ul-Jadeed Campus, Bahawalpur 63100, Pakistan.

出版信息

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

DOI:10.1021/acsomega.4c01980
PMID:39157158
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11325405/
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 anticancer and antibacterial screening. Additionally, computational studies, such as DFT calculations and molecular docking analyses, were conducted.

摘要

本研究项目展示了一种通过一锅法实现的、以多样性为导向的对称三嗪多组分汇聚合成。三取代三嗪的组装最初是使用易于获得的试剂，通过三种不同的方法进行的，即传统方法、微波辅助合成以及使用有机和无机载体的固载微波辅助合成，以进行比较分析，确定哪种方法最符合绿色合成方案。对所形成的化合物进行结构解析表征，并进行抗癌和抗菌筛选。此外，还进行了诸如密度泛函理论（DFT）计算和分子对接分析等计算研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5eb/11325405/d063c82fe780/ao4c01980_0011.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5eb/11325405/c39aabd6b83e/ao4c01980_0002.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b5eb/11325405/4ffd911bd0c4/ao4c01980_0006.jpg
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