Investigation on Hirshfeld surface analysis, molecular geometry, DFT, MEP, and molecular docking analysis on benzotriazole oxalate against SARS-CoV-2 virus

Manikandan, S.; Sundareswaran, T.; Jayamoorthy, K.; Sasikumar, G.

doi:10.1016/j.molstruc.2024.138961

Journal of Molecular Structure

2024

DOI: 10.1016/j.molstruc.2024.138961

|View full text |Cite

Investigation on Hirshfeld surface analysis, molecular geometry, DFT, MEP, and molecular docking analysis on benzotriazole oxalate against SARS-CoV-2 virus

S. Manikandan,

T. Sundareswaran,

K. Jayamoorthy

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

2025

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 5 publications

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Mohammadi Ziarani,

Ebrahimi,

Feizi‐Dehnayebi

et al. 2024

Applied Organom Chemis

View full text Add to dashboard Cite

The synthesis and characterization of SBA‐Pr‐Ald‐MA as a modified mesoporous silica material made from SBA‐15 are presented in this work. Meldrum's acid (MA), 2‐chloroquinoline‐3‐carbaldehyde, and 3‐(chloropropyl)‐trimethoxysilane were used to functionalize the SBA‐15. The detection limit of 7.80 × 10−8 M for SBA‐Pr‐Ald‐MA demonstrated its exceptional selectivity toward Fe3+ ions. Density functional theory (DFT) calculations were conducted using B3LYP/6‐311g(d,p)/LANL2DZ to investigate the molecular electrostatic potential (MEP), geometry optimization, molecular orbital analysis, quantum chemical descriptors, and photoinduced electron transfer (PET). Geometry optimization and the MEP diagram verified the mechanism of the interaction obtained from experimental results. PET analysis indicated that the electrons transition to the LUMO of the Pr‐Ald‐MA + Fe3+ complex, leading to maximum fluorescence quenching efficiency. Future research could explore the sensor's application in real‐world environmental monitoring systems and extend its application to detect other hazardous metal ions.

show abstract

Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Mohammadi Ziarani,

Ebrahimi,

Feizi‐Dehnayebi

et al. 2024

Applied Organom Chemis

View full text Add to dashboard Cite

show abstract

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Alhowyan,

Mahdi,

Obaidullah

2024

Diamond and Related Materials

View full text Add to dashboard Cite

Carbonized nitrogen doped carbon dots functionalized PbO2 electrode for efficient degradation of organic pollutants

Liu,

Wu,

et al. 2025

Journal of Molecular Structure

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Investigation on Hirshfeld surface analysis, molecular geometry, DFT, MEP, and molecular docking analysis on benzotriazole oxalate against SARS-CoV-2 virus

Cited by 5 publications

References 23 publications

Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

Tailored Silica‐Based Sensors (SBA‐Pr‐Ald‐MA) for Efficient Detection of Iron (III) Ions: A Comprehensive Theoretical and Experimental Viewpoint

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Carbonized nitrogen doped carbon dots functionalized PbO2 electrode for efficient degradation of organic pollutants

Contact Info

Product

Resources

About