Glucopyranoside Derivatives as Antibacterial and Antifungal Agents: QSAR, Molecular Docking and ADMET Analyses

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Arabi Ishmam I.; Hossain Md Ahad; Kawsar Sarkar M.A.; Joshi Neha; Kalra Jyoti Maithani; Gairola Nidhi; Suyal Jyotsana; Semwal Amit; Zainul Rahadian; Jakhmola Vikash; Saha Supriyo

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: ADVANCED JOURNAL OF CHEMISTRY, SECTION A Year:2024 | Volume:7 | Issue:6 Page(s): 758-776

Download Full-Text

View:

Download:

Cites:

Information Journal Paper

Title

Glucopyranoside Derivatives as Antibacterial and Antifungal Agents: QSAR, Molecular Docking and ADMET Analyses

Author(s)

Keywords

Methyl α-D-glucopyranoside

Chemical reactivity descriptor

Pass prediction

DFT calculation

ADME

Toxicity

Molecular docking

Abstract

Methyl α-D-glucopyranoside (MDGP), a naturally occurring derivative of carbohydrates, is of interest to medicinal chemists because of its potential medical applications, especially as an antibacterial and antifungal agent. Gaussian 09 and density functional theory (DFT) were utilized to produce chemical descriptors for this investigation. The prediction of activity spectra for substances (PASS) has yielded preliminary data regarding the antifungal, antibacterial, antiviral, and anticancer properties of these compounds. Compared to bacterial species, fungal species scored higher on the PASS-predicted pathogens. We used web tools and an internet database to calculate the absorption, distribution, metabolism, and excretion (ADME) and toxicity of MDGP and its derivatives to assess their safe application and forecast their clinical phases as therapeutic molecules. Molecular docking was used to identify viable therapeutic options for microbial infections by first validating the biological importance of bacterial and fungal proteins. Molecular docking analysis demonstrated the encouraging binding affinity of C2 for both proteins (-6.2 kcal/mol against 5V8E and -5.9 kcal/mol against 7BLY). Ultimately, based on their structural side chain in the D-glucopyranoside sequence, these particular derivatives are found to have greater antibacterial potential than antifungal potential.

Multimedia

No record.

Cites

No record.

References

No record.

Cite

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans