Marine Alga Ulva fasciata-Derived Molecules for the Potential Treatment of SARS-CoV-2: An In Silico 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

doi:10.3390/md20090586

Marine Alga Ulva fasciata-Derived Molecules for the Potential Treatment of SARS-CoV-2: An In Silico Approach

Mar Drugs. 2022 Sep 19;20(9):586. doi: 10.3390/md20090586.

Authors

Affiliations

¹ Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, UK.
² Microbiology Department, Sankalchand Patel University, Visnagar 384315, India.
³ Department of Physics, Faculty of Sciences, University 20 Août 1955, Skikda 21000, Algeria.
⁴ Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
⁵ Reece Life Science Consulting Agency, 819 N Amburn Rd, Texas City, TX 77591, USA.
⁶ Department of Biosciences, School of Liberal Arts & Sciences, Mody University of Science and Technology, Lakshmangarh, Sikar 332311, India.
⁷ Department of Chemistry, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁸ Biology Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁹ Department of Semi Pilot Plant, Nuclear Materials Authority, El Maadi, P.O. Box 530, Cairo 11381, Egypt.
¹⁰ Department of Earth Resources & Environmental Engineering, Hanyang University, 222-Wangsimni-ro, Seongdong-gu, Seoul 04763, Korea.
¹¹ Faculty of Science and Technology, Madhyanchal Professional University, Ratibad, Bhopal 462044, India.

Abstract

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.

Keywords: Desmond software; PASS; SARS-CoV-2; Schrödinger; Swiss ADME; Ulva fasciata; VEGA QSAR; iGEMDOCK.

MeSH terms

Antiviral Agents* / chemistry
Antiviral Agents* / pharmacology
COVID-19 Drug Treatment
Chloroquine
Fatty Alcohols / chemistry
Fatty Alcohols / pharmacology
Humans
Interferon-alpha
Ligands
Molecular Docking Simulation
Molecular Dynamics Simulation
Protease Inhibitors / chemistry
SARS-CoV-2* / drug effects
Terpenes / chemistry
Terpenes / pharmacology
Ulva* / chemistry

Substances

3,7,11,15-tetramethyl-2-hexadecen-1-ol
Antiviral Agents
Fatty Alcohols
Interferon-alpha
Ligands
Protease Inhibitors
Terpenes
Chloroquine

Grants and funding

This research received no external funding.