Synthesis, biological and molecular docking studies of pyrimidine-derived bioactive Schiff bases

被引：19

作者：

Manzoor, Saira ^{[1
,2
]}

Tahir, Rana Adnan ^{[3
]}

Younis, Muhammad Adnan ^{[1
]}

Cao, Wen-Li ^{[2
]}

Tariq, Qamar-un-nisa ^{[2
]}

Ali, Amjad ^{[4
]}

Ahmad, Naushad ^{[5
]}

Qiu, Chuntian ^{[1
,6
]}

Tian, Bingbing ^{[1
]}

Zhang, Jian-Guo ^{[2
]}

机构：

[1] Shenzhen Univ, Inst Microscale Optoelect, Int Collaborat Lab 2D Mat Optoelect Sci & Technol, Minist Educ, Shenzhen 518060, Peoples R China

[2] Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China

[3] COMSATS Univ Islamabad, Dept Biosci, Sahiwal Campus, Sahiwal, Pakistan

[4] Univ Silesia, Inst Chem, Szkolna 9, PL-40007 Katowice, Poland

[5] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia

[6] ZJU Hangzhou Global Sci & Technol Innovat Ctr, Hangzhou 311215, Peoples R China

来源：

BIOORGANIC CHEMISTRY | 2023年 / 140卷

基金：

中国博士后科学基金;

关键词：

Pyrimidine; Schiff bases; Thermal analysis; Molecular docking; Bioinformatics; Anticancer; DERIVATIVES; COMPLEXES; LIGANDS; MN(II); NI(II);

D O I：

10.1016/j.bioorg.2023.106822

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Pyrimidine which is an important constituent of the genetic material of deoxyribonucleic acid, is identified with a large number of biological activities. Based on this, pyrimidine-derived Schiff bases (1-6) of hydroxy-1naphthaldehyde were synthesized by using the condensation method. In addition, the molecular docking studies against topoisomerase II DNA gyrase, human hematopoietic cell kinase, urate oxidase from Aspergillus flavus, and cyclin-dependent kinase 8 to explore the antibacterial, antioxidant, antifungal, and anticancer properties respectively and binding affinities through bioinformatics approaches to determine the interaction among active molecules with the receptor. Hence, the computational docking analyses identified that all synthesized pyrimidine Schiff bases (1-6) are active and exhibited better binding affinities as compared to the standard drugs. Furthermore, all the prepared materials were characterized by using nuclear magnetic resonance, infrared, and elemental analysis. Additionally, the phase-transition and thermal decomposition temperatures were determined by differential scanning calorimetry and thermo-gravimetric analysis measurements. Moreover, the structures of pyrimidine-derived Schiff bases 1, 2, 3, 4, and 5 were also confirmed by the X-ray single-crystal diffraction technique. The pyrimidine-derived Schiff bases 5 possess significant antibacterial, antioxidant, antifungal, and anticancer agent properties which confirms its promising biological activities over standard drugs.

引用

页数：10