Open AccessUsing QSAR model for studying heterocycles activity
Author(s) -
K K Hammud,
R M Aboob,
H A Khalaf,
N A M Akosh,
F M Hamza
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1853/1/012002
Subject(s) - quantitative structure–activity relationship , saccharin , chemistry , polar surface area , computational chemistry , protonation , polar , adsorption , molecule , stereochemistry , organic chemistry , medicine , ion , physics , astronomy , endocrinology
Different heterocyclic saccharin derivatives that have been previously prepared were tested here for their pharmacokinetic properties with Marvinsketch program and PreADMET website. The quantitative structure–activity relationship (QSAR) calculations included isoelectronic point (pI) as Protonation factor, logP as a partitioning factor that calculated by Consensus and Chemaxon methods, hydrophilic-lipophilic balance (HLB) as a partitioning factor that calculated by Chemaxon, Davies, and Griffins methods. polar surface area (PSA) beside adsorption, distribution, metabolism, excretion, and toxicity (ADMET) to detect the properties. These calculated QSAR characters confirmed that saccharin derivatives were more hydrophilic than saccharin molecule which manged membrane permeability, mutagenicity, and carcinogenicity descriptions. As a conclusion, the tested properties showed a good chance of some of these prepared saccharin derivatives to be good drugs.