Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and ADMET Analysis

Abstract

At the end of 2019, the world faced a big challenge and crisis caused by the SARS-CoV-2 virus. It spreads rapidly and is contagious; no treatment has officially been found. Algeria has used medicinal plants native to the country to defend against this pandemic. The objective of this paper is based on a molecular docking study of the active compounds of five Algerian medicinal plants with their target Sars-2Cov-2 virus protease to assess their potential antiviral activity against COVID-19. Innovative software and computerized databases were introduced into the in-silico domain, mainly the Auto-Dock software version 1.5.6. Similar results were obtained for all ligands, with a better chemical affinity of − 5.600 kcal/mol for the protease target 6LU7 and − 5.700 kcal/mol for the protease target 6WTT, with an average of − 4.227 kcal/mol and − 4.221 kcal/mol, respectively. The protease targets 6LU7 and 6WTT. In the ADME-Tox study, the active compounds of Algerian medicinal plants also demonstrated an excellent pharmacokinetic and toxic profile. Best scores were noted for cedrol, camphor, and eucalyptol. A molecular dynamics simulation showed the stability of camphor-6LU7 and cedrol-6LU7 complexes, favoring the biological potential of white artemisia and cypress plants. Graphical Abstract

Antimicrobial, Antidiabetic, Antioxidant, and Anticoagulant Activities of Cupressus sempervirens In Vitro and In Silico

“…From recent investigations, ellagic and chlorogenic acids were docked with crystal structures of C. albicans (4YDE) and Geotrichum candidum (4ZZT), where ellagic acid reflected less docking score (−6.19 and −4.51 Kcal/mol) than chlorogenic acid (7.84 and −5.70 Kcal/mol) against G. candidum (4ZZT) and C. albicans (4YDE), respectively [4]. According to Molecular Docking and Molecular Dynamic Simulation analysis, C. sempervirens is an excellent candidate for SARS-CoV-2 virus management [3]. The interaction between hesperetin and active sites of 3CLQ protein…”

“…Today, drug development or discovery is emphasized by scientific researchers to overcome multidrug-resistance microorganisms and dispersed diseases, which are considered global problems. A wide variety of phytoconstituents play numerous biological functions [1][2][3][4][5]. Cupressus sempervirens is an evergreen tree, one of the traditional aromatic and medicinal plants that contain a wide range of bioactive metabolites.…”

“…Computational approaches are currently an imperative tool for providing information about the action mechanisms of biologically active compounds. From this approach, molecular docking, which permits the user to dock the active constituents with the active site of the target in the living system [3]. Molecular Operating Environment (MOE), a powerful molecular visualization software and considered a molecular modeling program, is particularly designed to deal with numerous biological compounds.…”

“…The root-mean-square deviation (RMSD) is used to detect the differences among true or predicted values of biological compounds. Furthermore, the fields of RMSD and RMSD-refine were applied to compare the results pose-with-pose in the co-crystal ligand position before and after amendment, respectively [1,3]. In the current decade, molecular docking studies have attracted the attention of biologists to assess the affinity of any natural or chemical molecules in relation to a particular biological target.…”

Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents

“…THC shows the potent inhibitory activity as P-glycoprotein (P-gp) inhibitors against multidrug resistance in the cancer diseases ( Limtrakul et al, 2007 ). In-silico study was used an effective tool to search for search for new drugs especially from plants ( Aanouz et al, 2021 , Chen and Nakamura, 2004 , Soudani et al, 2023 , El Khatabi et al, 2023 ). To develop better treatment against cancer and in order to examine the potential of curcumin compounds as anticancer medicines, Saeed and coworkers employ a technique known as molecular docking to target the cancer-related target proteins of curcumin, including EGFR and nuclear factorκB (NF-κB) ( Saeed et al, 2022 ).…”