SwissADME and pkCSM Webservers Predictors: an integrated Online Platform for Accurate and Comprehensive Predictions for In Silico ADME/T Properties of Artemisinin and its Derivatives

被引：68

作者：

Al Azzam, Khaldun M. ^{[1
]}

机构：

[1] Al Ahliyya Amman Univ, Amman 19328, Jordan

来源：

KOMPLEKSNOE ISPOLZOVANIE MINERALNOGO SYRA | 2023年 / 02期

关键词：

SwissADME; artemisinin derivatives; ChemDraw; silico prediction; pkCSM; CARBONYL GROUPS; ARTESUNATE; REGIOSELECTIVITY; TEMOZOLOMIDE; DRUG; HCL;

D O I：

10.31643/2023/6445.13

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

In vivo ADME analysis is costly, laborious and puts animal lives at danger, whereas in silico ADME analysis is not dangerous, simpler, and quicker. This study will use in silico methodologies from SwissADME and pkCSM as an integrated online platform for precise and complete predictions to determine In Silico ADME/T Properties of Artemisinin and its Derivatives. The studied compounds' structures were converted to canonical SMILES files and then sent to the SwissADME and pkCSM webserver tools, which provide free access to different properties of compounds. A compound's ADME/T characteristics are critical for future study and the results obtained will be of beneficial use for researchers. Additionally, the results of this study give great guidance and show that chemical alterations to the reference molecule artemisinin can enhance its ADMET capabilities. The webservers used in this work are free, and several comparison trials show that pkCSM and SwissADME performed are better than a number of other frequently used methods. The designing or engineering of a novel drug molecule primarily requires knowledge of the features of ADME/T of the new drug compound.

引用

页码：14 / 21

页数：8

共 29 条

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