Structure-based Molecular Docking in the Identification of Novel Inhibitors Targeting SARS-CoV-2 Main Protease

Miletić, Vedran; Nikolić, Patrik; Kinkela, Dominik

doi:10.23919/mipro52101.2021.9596660

Cited by 1 publication

(2 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Table 1 lists the docking score and structural data for DTT. Unlike our previous work [ 59 ], where we used the weighted sum of the intermolecular score, in this paper we used the total RxDock docking score, including all the components of the intramolecular and intermolecular scoring functions. For DTT, the score for the most favorable pose was −26.335.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Antioxidant Activity, Stability in Aqueous Medium and Molecular Docking/Dynamics Study of 6-Amino- and N-Methyl-6-amino-L-ascorbic Acid

Martinović

Birkic

Miletić

et al. 2023

IJMS

View full text Add to dashboard Cite

The antioxidant activity and chemical stability of 6-amino-6-deoxy-L-ascorbic acid (D1) and N-methyl-6-amino-6-deoxy-L-ascorbic acid (D2) were examined with ABTS and DPPH assays and compared with the reference L-ascorbic acid (AA). In addition, the optimal storing conditions, as well as the pH at which the amino derivatives maintain stability, were determined using mass spectrometry. Comparable antioxidant activities were observed for NH-bioisosteres and AA. Moreover, D1 showed higher stability in an acidic medium than the parent AA. In addition, AA, D1, and D2 share the same docking profile, with wild-type human peroxiredoxin as a model system. Their docking scores are similar to those of dithiothreitol (DTT). This suggests a similar binding affinity to the human peroxiredoxin binding site.

show abstract

Section: Resultsmentioning

confidence: 99%

“…The RxDock software package [ 59 ] was used to search and define the binding site of minimized human peroxiredoxin. The reference ligand method was used, with a crystal DTT bound as a competitive inhibitor serving as a reference.…”

Section: Methodsmentioning

confidence: 99%