COMPUTATIONAL INVESTIGATION OF METHYL α-D-GLUCOPYRANOSIDE DERIVATIVES AS INHIBITOR AGAINST BACTERIA, FUNGI AND COVID-19 (SARS-2)

Abstract

For employing computational tools for drug discovery in the area of medicinal chemistry by carbohydrates, methyl -D-glucopyranoside and its ten acylated derivatives have picked up. At first, the HOMO, LUMO, and its energy gap have been obtained by the DFT method, as well as the chemical reactivity and global descriptors, such as global softness, electron affinity, ionization potential, electronegativity, global hardness, global electrophilicity index, and chemical potential have calculated from HOMO and LUMO data. From this data, it is illustrated that the HOMO-LUMO energy gap is -9.756 to -7.756 kcal/mol while the compound 12 shows the highest energy gap and compound 10 is opposite, and the softness has recorded the range from 0.208 to 0.255, showing a small difference, while the lower softness is picked up for 12, but 09 is reverse. The key and vital part of this study are noted as molecular docking against four pathogens proteins, such as Bacillus cereus, E Coli, Lanosterol 14alpha demethylase, SARS-02, and it is obtained the most expected and impactful result as an inhibitor. It is mentioned that the result of molecular docking score is -9.6 for compounds 09 and 11 against Bacillus cereus which is the highest score. But it is slightly different for E Coli -9.5 and -9.3 of compounds 10 and 07. On the other hand, it is precious and lavish work against COVID-19 protein whereas all of the tested compounds can show good and standard inhibitor with value more than -6.0, and the -9.1, 9.0, and 8.5 for compounds 09, 07, and 08, respectively. It may be revealed that methyl α-D-glucopyranoside and its ten acylated derivatives are also found as a good inhibitor against SARS-02 protein than bacteria and fungi. Moreover, all of these are non-carcinogenic and low toxic in the case of both aquatic and non-aquatic species which says us for safe use in drug discovery.

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites

“…Modifications in sugar moieties, such as ribofuranose or deoxyribofuranose of nucleosides, include changes in sugar substituents, the substitute of oxygen with another atom, and the inclusion of a heteroatom in the sugar ring, ring size variations, and replacement with an acyclic moieties [10][11][12][13][14][15]. These alterations may lead to excellent variations in the biological activity and degree of selective toxicity according to the respective chemical and physical properties of the moieties [16][17][18][19][20][21]. The modified compounds exhibit a broad-spectrum biological activity.…”

Synthesis, Antimicrobial, Anticancer, PASS, Molecular Docking, Molecular Dynamic Simulations & Pharmacokinetic Predictions of Some Methyl β-D-Galactopyranoside Analogs

“…For example, the benzene substituted benzene, and nitrogen, sulfur, and halogen-containing substituents are known to enhance the biological activity of the parent compound [13][14][15][16]. If an active nucleus is linked to another active nucleus, the resulting molecule may possess greater potential for biological activity [17,18]. Furthermore, selective acylation of carbohydrates and microbial activity evaluation [19,20] show that combining two or more heteroaromatic nuclei and acyl groups increases biological activity significantly more than its parent nucleus [21].…”

Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study

“…It is important to note that if an element's softness level is more remarkable of small value, it will take less time to disintegrate and will degrade at a faster rate than others. Conversely, hardness is an essential attribute of a material whose measurements reflect its stability [55][56][57]. In general, the higher the hardness value of these compounds, the more strongly the molecules resist changes in electron configuration.…”