Citric acid based (CQDs/TiO2) nanocomposites against SARS-COV-2: theoretical, photocatalytic and computational studies

Joina Gunjan Singh; Ankit Kumar Singh; Nurul Hidayah Mohamad Idris; Nattasa Kitchawengkul; Purim Jarujamrus; Hooi Ling Lee; Maria Grishina; Nadezhda Palko; Prateek Pathak; Amita Verma

doi:10.1186/s11671-024-04117-2

Citric acid based (CQDs/TiO₂) nanocomposites against SARS-COV-2: theoretical, photocatalytic and computational studies

Discov Nano. 2024 Dec 2;19(1):196. doi: 10.1186/s11671-024-04117-2.

Authors

Affiliations

¹ Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Prayagraj, 211007, India.
² Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, 151401, India.
³ Nanomaterials Research Group, School of Chemical Sciences, Universiti Sains Malaysia (USM), 11800, Gelugor, Penang, Malaysia.
⁴ Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand.
⁵ Laboratory of Computational Modelling of Drugs, Named After Potemkin V.A. of the South Ural State University, Prospect Lenina-76, Chelyabinsk, 454080, Russia.
⁶ Laboratory of Drug Discovery, Department of Pharmaceutical Analysis, Quality Assurance and Pharmaceutical Chemistry, School of Pharmacy, GITAM (Deemed to Be University), Hyderabad Campus, Hyderabad, 502239, India.
⁷ Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology & Sciences, Prayagraj, 211007, India. amitaverma.dr@gmail.com.

^# Contributed equally.

PMID: 39623210
DOI: 10.1186/s11671-024-04117-2

Abstract

In the last decade, carbon quantum dots (CQDs), a novel class of carbon-based nanomaterials, have received increasing attention due to their distinct properties. Carbon Quantum Dots/Titanium Dioxide (CQDs/TiO₂) Nanocomposites were reported as potent compounds against SARS-COV-2. In this manuscript, citric acid is the carbon precursor used to synthesize carbon quantum dots (CQDs). Using a green approach, the synthesized CQD fabricates the Carbon Quantum Dots/Titanium Dioxide (CQDs/TiO2) Nanocomposites. Synthesized composites were characterized by using a UV-visible spectrophotometer, Fourier-transformed infrared (FTIR) spectrometry, X-ray diffractometry (XRD), and Scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX). Methylene blue was used to check the Photocatalytic activity of synthesized (CQDs/TiO₂) nanocomposites of different concentrations. Computational modeling of agglomerates of CQD and TiO2 nanoparticles with the formula TiO₂…….. Ti₂₅₃O₅₀₆ demonstrated two stages of the nanocomposite formation, including the formation of agglomerates with the neutral and salt-like structures with the total gain in the Gibbs free energy - 38.397 kcal/mole. In silico, Molecular docking studies of citric acid were evaluated against SARS-COV-2 protein to understand their mechanism and key amino acid interactions along with standard drug remdesivir. The photocatalytic activity of CQDs/TiO₂ showed extremely promising results. Based on this study, the proposed mechanism of action of these compounds is reported. A detailed investigation of CQDs/TiO₂ against SARS-CoV-2 is needed, which is another part of the research in our next manuscript.

Keywords: CQDs/TiO2; Citric acid; Nanocomposites; Photocatalytic; SARS-COV-2.