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

被引:17
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
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.
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页数:20
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共 66 条
  • [1] Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs
    Adnan, Mr.
    Bokhary, Syed Ahtsham Ul Haq
    Abbas, Ghulam
    Iqbal, Tanveer
    [J]. JOURNAL OF CHEMISTRY, 2022, 2022
  • [2] Generalized Quasi Trees with Respect to Degree Based Topological Indices and Their Applications to COVID-19 Drugs
    Altassan, Alaa
    Imran, Muhammad
    [J]. MATHEMATICS, 2023, 11 (03)
  • [3] Prediction of the Normal Boiling Points and Enthalpy of Vaporizations of Alcohols and Phenols Using Topological Indices
    Arjmand, F.
    Shafiei, F.
    [J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2018, 59 (03) : 748 - 754
  • [4] Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
    Arockiaraj, M.
    Paul, D.
    Clement, J.
    Tigga, S.
    Jacob, K.
    Balasubramanian, K.
    [J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2023, 34 (07) : 569 - 589
  • [5] Edge Distance-based Topological Indices of Strength-Weighted Graphs and their Application to Coronoid Systems, Carbon Nanocones and SiO2 Nanostructures
    Arockiaraj, Michael
    Klavzar, Sandi
    Clement, Joseph
    Mushtaq, Shagufa
    Balasubramanian, Krishnan
    [J]. MOLECULAR INFORMATICS, 2019, 38 (11-12)
  • [6] Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules
    Arockiaraj, Micheal
    Greeni, A. Berin
    Kalaam, A. R. Abul
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2023, 123 (16)
  • [7] Relativistic distance based and bond additive topological descriptors of zeolite RHO materials
    Arockiaraj, Micheal
    Paul, Daniel
    Klavzar, Sandi
    Clement, Joseph
    Tigga, Sushil
    Balasubramanian, Krishnan
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 2022, 1250
  • [8] Mostar indices of carbon nanostructures and circumscribed donut benzenoid systems
    Arockiaraj, Micheal
    Clement, Joseph
    Tratnik, Niko
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (24)
  • [9] Topological Indices and Their Applications to Circumcised Donut Benzenoid Systems, Kekulenes and Drugs
    Arockiaraj, Micheal
    Clement, Joseph
    Balasubramanian, Krishnan
    [J]. POLYCYCLIC AROMATIC COMPOUNDS, 2020, 40 (02) : 280 - 303
  • [10] Hyper-Wiener and Wiener polarity indices of silicate and oxide frameworks
    Arockiaraj, Micheal
    Kavitha, S. Ruth Julie
    Balasubramanian, Krishnan
    Gutman, Ivan
    [J]. JOURNAL OF MATHEMATICAL CHEMISTRY, 2018, 56 (05) : 1493 - 1510