QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment

被引：28

作者：

Arockiaraj, Micheal ^{[1
]}

Campena, Francis Joseph H. ^{[2
]}

Greeni, A. Berin ^{[3
]}

Ghani, Muhammad Usman ^{[4
]}

Gajavalli, S. ^{[3
]}

Tchier, Fairouz ^{[5
]}

Jan, Ahmad Zubair ^{[6
]}

机构：

[1] Loyola Coll, Dept Math, Chennai 600034, India

[2] De La Salle Univ, Coll Sci, Dept Math & Stat, 2401 Taft Ave, Manila 1004, Metro Manila, Philippines

[3] Vellore Inst Technol, Sch Adv Sci, Chennai 600127, India

[4] Khawaja Fareed Univ Engn & Informat Technol, Inst Math, Abu Dhabi Rd, Rahim Yar Khan 64200, Pakistan

[5] King Saudi Univ, Math Dept, Riyadh 145111, Saudi Arabia

[6] Wroclaw Univ Sci & Technol, Fac Mech Engn, Wroclaw, Poland

来源：

HELIYON | 2024年 / 10卷 / 02期

关键词：

QSPR; Physicochemical properties; Anti-tuberculosis drugs; Topological indices; TOPOLOGICAL INDEXES; PREDICTION; ALCOHOLS; QSAR;

D O I：

10.1016/j.heliyon.2024.e23981

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Tuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic. The pharmaceutical industry is constantly looking for ways to improve drug design processes in order to combat the growth of infections and cure newly identified syndromes or genetically based dysfunctions with the help of QSPR models. QSPR models are mathematical tools that establish relationships between a molecular structure and its physicochemical attributes using structural properties. Topological indices are such properties that are generated from the molecular graph without any empirically derived measurements. This work focuses on developing a QSPR model using distance -based topological indices for anti -tuberculosis medications and their diverse physicochemical features.

引用

页数：20

共 66 条

[1] Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs [J].