The respiratory infection COVID-19 caused by the virus SARS CoV-2 has continued to be a major health problem worldwide and has caused more than a million mortalities. Even if the development of COVID-19 vaccines has shown much progress, efforts to find novel, natural anti-viral drugs should be pursued.
Halymenia durvillei
is a marine red alga widely distributed around Southeast Asia. This study aimed to develop new anti SARS CoV-2 compounds from ethanolic and ethyl acetate extracts of
H. via
a computational approach, focusing onthe inhibitory action against the main protease (3CL-Mpro). In this study, 37 compounds were extracted and identified by GC-MS analysis. The potentials of compounds 1-2 tetradecandiol and E,E,Z-1,3,12-nonadecatriene-5,14-diol were identified for therapeutic purposes based on our pharmacophore study, while cholest-5-En-3-Ol (3.Beta.)- had a high fitness score in molecular docking studies both in monomer and dimer state compared to the N3 inhibitor and remdesivir affinity scores. As these compounds show competitive affinity scores against the 3CL-Mpro, these natural compounds may be effective for the treatment of COVID-19 infection. The ADME and pharmacokinetics study also be employed to assess the ability of the natural compounds as oral drugs. These promising results have shown the potentials of
H. durvillei
as an alternative drug in addressing COVID-19 infection. Accordingly, further studies should explore the effectiveness of these active compounds.
Cancer has been a major cause of death in several countries, according to a recent report from the International Agency for Research on Cancer (IARC) which more than 300,000 cases diagnosed and killed reaching 145,000 people. Indoensia has provided lots of resources that has capability as anti-cancer. This study aimed to discover bioactivity of potential compound from several Indonesian’s plants i.e Persea americana, Allium sativum and Ficus sepatica to prevent cancer based on reverse docking studies by using PyMOL v1.7.4.5 Software (Schrödinger), the PyRx 0.8 software and SwissAdme Prediction. The seed of Avocado Persea americana has terpenoid that has a potential in cancer inhibitor with Aldo-Keto Reductase family 1 member B10. The main compound of garlic A. sativum is S-allylcysteine and Lysine-specific demethylase as target protein. Ficus sepatica has Antofin as potential compound and Steroid 17-alpha-hydroxylase as the protein. The binding affinity value are -7.8, -5.1 and 8,9 respectively.
Caesalpinia crista (Fabaceae) is one of the herbs traditionally used as a drug for the diabetic. This study aimed to discover bioactivity of the α-caesalpin compound from Caesalpinia crista for antidiabetic based on reverse docking studies. Structures of chemical constituents of Caesalpina crista (α-caesalpin) was collected from published literature. The water molecule and ligands were removed by using PyMOL v1.7.4.5 Software (Schrödinger). Molecular docking experiments were performed using the PyRx 0.8 software. Prediction and significant descriptors of Physicochemical Properties, Lipophilicity, Pharmacokinetics and Druglikeness properties of the compounds were predicted using Swissadme. The results showed that α-caesalpin has greater potential as an antidiabetic based on its binding affinity and intermolecular interactions. The binding affinity of α-caesalpin with NOS3 protein is -7.9, while binding affinity NOS3 with the control compound β-estradiol is -10.1. AMES Test showed that α-caesalpin is not potential mutagens and not carcinogens. Druglikeness prediction showed that α-caesalpin fulfil the rules of Lipinski, Ghose, Veber, Egan and Muegge with 0.55 Bioavailability Score.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.