Structural analysis of anti-cancer drug compounds using distance-based molecular descriptors and regression models

被引:0
|
作者
A. Berin Greeni [1 ]
Micheal Arockiaraj [2 ]
S. Gajavalli [1 ]
Tariq Aziz [3 ]
Metab Alharbi [4 ]
机构
[1] Vellore Institute of Technology,School of Advanced Sciences
[2] Loyola College,Department of Mathematics
[3] University of Ioannina,Laboratory of Animal Health Food Hygiene and Quality
[4] King Saud University,Department of Pharmacology and Toxicology, College of Pharmacy
关键词
D O I
10.1140/epje/s10189-025-00481-8
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [21] Adsorption Properties and Quantum Molecular Descriptors of the Anti-Cancer Drug Cytophosphane on the Armchair Single-Walled Carbon Nanotubes: A DFT Study
    Felegari, Zahra
    Hamedani, Shahla
    LETTERS IN ORGANIC CHEMISTRY, 2022, 19 (11) : 1034 - 1041
  • [22] Nanostructure controlled anti-cancer drug delivery using poly(ε-caprolactone) based nanohybrids
    Singh, Narendra K.
    Singh, Sunil K.
    Dash, Debabrata
    Purkayastha, Biswa Pratim Das
    Roy, Jagat K.
    Maiti, Pralay
    JOURNAL OF MATERIALS CHEMISTRY, 2012, 22 (34) : 17853 - 17863
  • [23] Structural elucidation, Hirshfeld surface, DFT, molecular docking and molecular dynamics studies of a novel thiazole derivative as anti-cancer drug
    Neetha, S.
    Santhosh, C.
    Lohith, T. N.
    Sharath, K.
    Sridhar, M. A.
    Sadashiva, M. P.
    JOURNAL OF MOLECULAR STRUCTURE, 2025, 1324
  • [24] Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods
    Saikia, Jyotshna
    Devi, Th Gomti
    Karlo, T.
    JOURNAL OF MOLECULAR STRUCTURE, 2022, 1250
  • [25] Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors
    Moorthy, N. S. Hari Narayana
    Ramos, Maria J.
    Fernandes, Pedro A.
    CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2011, 109 (02) : 101 - 112
  • [26] Relationship between dissolution efficiency of Oxazepam/carrier blends and drug and carrier molecular descriptors using multivariate regression analysis
    Cutrignelli, Annalisa
    Lopedota, Angela
    Trapani, Adriana
    Boghetich, Giancarlo
    Franco, Massimo
    Denora, Nunzio
    Laquintana, Valentino
    Trapani, Giuseppe
    INTERNATIONAL JOURNAL OF PHARMACEUTICS, 2008, 358 (1-2) : 60 - 68
  • [27] Exploring viable geologic interpretations of gravity models using distance-based global sensitivity analysis and kernel methods
    Phelps, Geoff
    Scheidt, Celine
    Caers, Jef
    GEOPHYSICS, 2018, 83 (05) : G79 - G92
  • [28] Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
    Mihciokur, Ozlem
    Ozpozan, Talat
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1149 : 27 - 41
  • [29] Surfactant-free solubilization and systemic delivery of anti-cancer drug using low molecular weight methylcellulose
    Chung, Jee Young
    Ko, Jae Ho
    Lee, Ye Ji
    Choi, Hyung Seok
    Kim, Yong-Hee
    JOURNAL OF CONTROLLED RELEASE, 2018, 276 : 42 - 49
  • [30] QSPR analysis of anti-asthmatic drugs using some new distance-based topological indices: A comparative study
    Balasubramaniyan, Deepa
    Chidambaram, Natarajan
    Ravi, Vignesh
    Siddiqui, Muhammad Kamran
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2024, 124 (09)