Interaction of Laurusides 1 and 2 with the 3C-like Protease (Mpro) from Wild-Type and Omicron Variant of SARS-CoV-2: A Molecular Dynamics Study

Abstract

Laurus nobilis (bay laurel) is a natural source of biological compounds, and some of its extracts and phytocompounds are also endowed with antiviral activity toward the family of the severe acute respiratory syndrome (SARS)-associated β-coronaviruses. Some glycosidic laurel compounds such as laurusides were proposed as inhibitors of important protein targets of SARS-CoV-2, which clearly recalls their potential as anti-COVID-19 drugs. Due to the frequent genomic variations of the β-coronaviruses and the consequent importance of evaluating a new drug candidate with respect to the variants of the target β-coronavirus, we decided to investigate at an atomistic level the molecular interactions of the potential laurel-derived drugs laurusides 1 and 2 (L01 and L02, respectively) toward a well-conserved and crucial target, the 3C-like protease (Mpro), using the enzymes of both the wild-type of SARS-CoV-2 and of the more recent Omicron variant. Thus, we performed molecular dynamic (MD) simulations of laurusides—SARS-CoV-2 protease complexes to deepen the knowledge on the stability of the interaction and compare the effects of the targeting among the two genomic variants. We found that the Omicron mutation does not significantly impact the lauruside binding and that L02 connects more stably with respect to L01 in the complexes from both variants, even though both compounds prevalently interact within the same binding pocket. Although purely in silico, the current study highlights the potential role of bay laurel phytocompounds in the antiviral and specifically anti-coronavirus research and shows their potential binding toward Mpro, corroborating the important commitment of bay laurel as functional food and disclosing novel scenarios of lauruside-based antiviral therapies.

Movement Asymmetries: From Their Molecular Origin to the Analysis of Movement Asymmetries in Athletes

“…To meet these challenges, health/fitness professionals will need to become familiar with exercise genomics (i.e., studying how genetic and environmental factors affect exercise performance) and how it affects muscle strength, aerobic capacity, and other exercise-related phenotypes. Finally, we believe that all measures taken to counteract the movement asymmetries can lead to enhanced results when exercises are conducted in a green environment thanks to the huge benefits provided by nature, not only with therapeutic compounds [78][79][80], but also with forest bathing, river therapy, and other practices that can help improve human health status [81][82][83][84][85] and, more specifically, can have positive effects on treating movement asymmetries, that are important issues for athletes [86,87].…”

Antimicrobial Metabolites of Caucasian Medicinal Plants as Alternatives to Antibiotics

“…Consequently, there is a growing demand to create novel antimicrobial drugs that can combat the emergence of resistance and reduce the need for antibiotics [ 1 ]. Various bioactive chemicals can be obtained from medicinal plants [ 6 , 7 , 8 , 9 , 10 ], and numerous techniques have been employed to investigate their potential as antimicrobial agents [ 11 ]. These bioactive compounds are secondary plant metabolites, representing one of the unexplored sources of antimicrobial agents in nature [ 12 ].…”