Marine Alga <i>Ulva fasciata</i>-Derived Molecules for the Potential Treatment of SARS-CoV-2: An <i>In Silico</i> Approach
Haresh S. Kalasariya,
Nikunj B. Patel,
Amel Gacem,
Taghreed Alsufyani,
Lisa M. Reece,
Virendra Kumar Yadav,
Nasser S. Awwad,
Hala A. Ibrahium,
Yongtae Ahn,
Krishna Kumar Yadav,
Byong-Hun Jeon
Affiliations
Haresh S. Kalasariya
Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, UK
Nikunj B. Patel
Microbiology Department, Sankalchand Patel University, Visnagar 384315, India
Amel Gacem
Department of Physics, Faculty of Sciences, University 20 Août 1955, Skikda 21000, Algeria
Taghreed Alsufyani
Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia
Lisa M. Reece
Reece Life Science Consulting Agency, 819 N Amburn Rd, Texas City, TX 77591, USA
Virendra Kumar Yadav
Department of Biosciences, School of Liberal Arts & Sciences, Mody University of Science and Technology, Lakshmangarh, Sikar 332311, India
Nasser S. Awwad
Department of Chemistry, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
Hala A. Ibrahium
Biology Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
Yongtae Ahn
Department of Earth Resources & Environmental Engineering, Hanyang University, 222-Wangsimni-ro, Seongdong-gu, Seoul 04763, Korea
Krishna Kumar Yadav
Faculty of Science and Technology, Madhyanchal Professional University, Ratibad, Bhopal 462044, India
Byong-Hun Jeon
Department of Earth Resources & Environmental Engineering, Hanyang University, 222-Wangsimni-ro, Seongdong-gu, Seoul 04763, Korea
SARS-CoV-2 is the causative agent of the COVID-19 pandemic. This in silico study aimed to elucidate therapeutic efficacies against SARS-CoV-2 of phyco-compounds from the seaweed, Ulva fasciata. Twelve phyco-compounds were isolated and toxicity was analyzed by VEGA QSAR. Five compounds were found to be nonmutagenic, noncarcinogenic and nontoxic. Moreover, antiviral activity was evaluated by PASS. Binding affinities of five of these therapeutic compounds were predicted to possess probable biological activity. Fifteen SARS-CoV-2 target proteins were analyzed by the AutoDock Vina program for molecular docking binding energy analysis and the 6Y84 protein was determined to possess optimal binding affinities. The Desmond program from Schrödinger’s suite was used to study high performance molecular dynamic simulation properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol—6Y84 for better drug evaluation. The ligand with 6Y84 had stronger binding affinities (−5.9 kcal/mol) over two standard drugs, Chloroquine (−5.6 kcal/mol) and Interferon α-2b (−3.8 kcal/mol). Swiss ADME calculated physicochemical/lipophilicity/water solubility/pharmacokinetic properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol, showing that this therapeutic agent may be effective against SARS-CoV-2.
