Corrigendum to 'Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach'[Heliyon, 6(2020) 4641].

[This corrects the article DOI: 10.1016/j.heliyon.

Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling.

As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug, and it was the first drug approved for the treatment of anti-pox virus in the US. However, the effectiveness of this drug against COVID-19 has not yet been explored.

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor.

Quercitrin is an anti-lung cancer agent. It is a naturally occurring flavonoid and its derivatives are mainly present in nuts and beverages. It is mainly available as a glycoside, and the quercitrin glycosides are found to prevent the metastasis of cancer.

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor.

The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtained in the title compound. Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6-311++G (d,p) level of theory.

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach.

The Cyclophosphamide (CYC) is used as an anti cancer agent. It is chemically known as (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide. The vibrational assignments survey of the CYC was implemented by employing FT-IR and FT-Raman spectroscopic investigation and the results are compared with theoretical features.