Synthesis, PASS, In Silico ADMET and Thermodynamic Studies of Some Galactopyranoside Esters

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-12-01 DOI:10.22036/PCR.2021.282956.1911

Umme Hanee, M. Rahman, M. Matin

引用次数: 7

Abstract

Due to biodegradability and lower side-effects many sugar esters (SEs) have profound interest, and application in medicinal chemistry. In this respect, methyl 6-O-pentanoyl-α-D-galactopyranoside, obtained from methyl α-D-galactopyranoside (MDG) using direct site selective unimolar pentanoylation, was converted into four 2,3,4-tri-O-acyl esters reasonably in high yields. All the compounds were characterized well by spectroscopic techniques. Prediction of activity spectra for substances (PASS) indicated that these MDG esters have many potential biological activities especially the alkyl ester compounds had better antimicrobial potentiality than the sulphonyl ester compounds. Accordingly their ADMET predication indicated that most of the SEs has drug related good safety parameters. In this relation thermodynamic properties of the galactopyranosides are also investigated and reported herein.

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一些吡喃半乳糖苷酯的合成、PASS、In Silico-ADMET和热力学研究

由于可生物降解性和较低的副作用，许多糖酯（SE）在药物化学中有着深远的兴趣和应用。在这方面，从甲基α-D-吡喃半乳糖苷（MDG）通过直接位点选择性单极五酰基化获得的甲基6-O-五酰基-α-D-半乳糖苷以合理的高产率转化为四种2,3,4-三-O-酰基酯。所有化合物都通过光谱技术得到了很好的表征。对物质活性谱（PASS）的预测表明，这些MDG酯具有许多潜在的生物活性，特别是烷基酯化合物比磺酰基酯化合物具有更好的抗菌潜力。因此，他们的ADMET预测表明，大多数SE具有与药物相关的良好安全性参数。在这种关系下，本文还研究并报道了吡喃半乳糖苷的热力学性质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.