Litcius/Paper detail

Multitarget<i>in silico</i>studies of<i>Ocimum menthiifolium</i>, family<i>Lamiaceae</i>against SARS-CoV-2 supported by molecular dynamics simulation

Amgad Albohy, Eman Maher Zahran, Usama Ramadan Abdelmohsen, M. Alaraby Salem, Tarfah Al‐Warhi, Mohammad M. Al‐Sanea, Narek Abelyan, Hany Ezzat Khalil, Samar Yehia Desoukey, Mostafa A. Fouad, Mohamed Kamel

2020Journal of Biomolecular Structure and Dynamics24 citationsDOIOpen Access PDF

Abstract

-rutinoside, prunin and acaciin with -9.4, -9.3 and -9.3 kcal/mol binding energy, respectively, compared to the control (SAM) with -8.2 kcal/mol. Furthermore, the stability of these complexes was studied using molecular dynamics of 150 ns, which were then compared to their complexes in the other three targets. MM-PBSA calculations suggested the high stability of acaciin-nsp16 complex with binding energy of -110 kJ/mol. This study sheds light on the structure-based design of natural flavonoids as anti-SARS-CoV-2 drugs targeting the nsp16/10 complex.Communicated by Ramaswamy H. Sarma.

Topics & Concepts

OcimumLamiaceaeIn silicoBinding affinitiesVirtual screeningStereochemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Molecular dynamicsChemistryDocking (animal)CoronavirusApigeninCoronavirus disease 2019 (COVID-19)BiologyBiochemistryInfectious disease (medical specialty)GeneComputational chemistryMedicineFlavonoidBotanyVeterinary medicineReceptorAntioxidantPathologyDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchDiverse Scientific Research Studies