Dataset Information

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.

ABSTRACT: Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of 1 and 2 with TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of 1 and 2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of -18.86 and -18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of 1 and 2 against seven models indicated the general safety and the likeness of 1 and 2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on 1 and PLP.

SUBMITTER: Suleimen YM

PROVIDER: S-EPMC8879996 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature

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Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.

Suleimen Yerlan M YM Jose Rani A RA Suleimen Raigul N RN Arenz Christoph C Ishmuratova Margarita M Toppet Suzanne S Dehaen Wim W Alsfouk Aisha A AA Elkaeed Eslam B EB Eissa Ibrahim H IH Metwaly Ahmed M AM

Molecules (Basel, Switzerland) 20220211 4

Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystalliz ...[more]

PMID: 35209006

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Project description:Artemisia species are important traditional medicinal plants of Ethiopia which are used for the treatment of infection and non-infection health problems. The genus Artemisia (Astraceae) consists of about 500 species worldwide. In this study, the main aim was to investigate chemical components of Artemisia spp. (A. abyssinica, A. absinthium and A. annua) and evaluate their antimicrobial activities against bacterial strains. The results indicated that the crude extract of these plants was effective against selected bacterial strains. Here we isolated the well-known antimalarial drug artemisinin (7 mg, 0.004%) from Artemisia annua leaves using a rapid n-hexane fractionation method. The n-hexane extract of A. abyssinica, ethyl acetate extract of A. absinthium and n-hexane of A. annua showed varying degrees of inhibiting effect against bacterial strains such as Staphylococcus aureus ATCC 25923 T, Salmonella enteritidis ATCC13076T, Klebsiella pneumoniae ATCC1053T, boydii ATCC1233T, Escherichia coli ATCC 25922 T, hospital acquired Acinetobacter baumannii. The ethyl acetate extract of Artemisia absinthium (A.abe) showed the maximum inhibiting effect (35 mm) against A. baumannii. The minimum zone of inhibition (< 3 mm) was recorded for test extract of A.ap against Klebsiella pneumoniae ATCC1053T. Ethyl acetate extract of A, absinthium (A.abe) was more effective against these selected bacterial strains and the zone of inhibition ranged from 5 to 35 mm. The minimum inhibition zone (8 mm) was detected against S. typhimurium ATCC 13311 T for both A.ac and n-hexane- EtOAc fraction (8:2) of A, abyssinica. The maximum zone of inhibition (25 mm) for fraction (A.ach F4) of A, abyssinica obtained by column chromatography was recorded against S. pyogen ATCC 19,615. However, there was no zone of inhibition detected for boydii ATCC1233T due to these test extracts. Significant variations (P ≥ 0.05) were observed between all test extracts of these medicinal plants at 95% of confidence intervals. In this study, clear zones of inhibition were detected for the positive control (standard impregnated disks). Based on our results we recommend that various species of Artemisia spp. seem to have the potential for in-depth investigation for various antimicrobial activities that assisting the effort in searching for antimicrobial lead compounds.

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Dataset Information

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.

Publications

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from <i>Artemisia</i> spp.

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