Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. Mol Divers. 2022 Feb;26(1):429-442. doi: 10.1007/s11030-021-10251-1. Epub 2021
 Jun 12.

Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular 
docking and dynamic simulation study.

Vivek-Ananth RP(1)(2), Krishnaswamy S(3), Samal A(4)(5).

Author information:
(1)The Institute of Mathematical Sciences (IMSc), Chennai, 600113, India.
(2)Homi Bhabha National Institute (HBNI), Mumbai, 400094, India.
(3)The Institute of Mathematical Sciences (IMSc), Chennai, 600113, India. 
mkukrishna@imsc.res.in.
(4)The Institute of Mathematical Sciences (IMSc), Chennai, 600113, India. 
asamal@imsc.res.in.
(5)Homi Bhabha National Institute (HBNI), Mumbai, 400094, India. 
asamal@imsc.res.in.

The SARS-CoV-2 helicase Nsp13 is a promising target for developing anti-COVID 
drugs. In the present study, we have identified potential natural product 
inhibitors of SARS-CoV-2 Nsp13 targeting the ATP-binding site using molecular 
docking and molecular dynamics (MD) simulations. MD simulation of the prepared 
crystal structure of SARS-CoV-2 Nsp13 was performed to generate an ensemble of 
structures of helicase Nsp13 capturing the conformational diversity of the 
ATP-binding site. A natural product library of more than 14,000 phytochemicals 
from Indian medicinal plants was used to perform virtual screening against the 
ensemble of Nsp13 structures. Subsequently, a two-stage filter, first based on 
protein-ligand docking binding energy value and second based on protein residues 
in the ligand-binding site and non-covalent interactions between the protein 
residues and the ligand in the best-docked pose, was used to identify 368 
phytochemicals as potential inhibitors of SARS-CoV-2 helicase Nsp13. MD 
simulations of the top inhibitors complexed with protein were performed to 
confirm stable binding, and to compute MM-PBSA based binding energy. From among 
the 368 potential phytochemical inhibitors, the top identified potential 
inhibitors of SARS-CoV-2 helicase Nsp13 namely, Picrasidine M, (+)-Epiexcelsin, 
Isorhoeadine, Euphorbetin and Picrasidine N, can be taken up initially for 
experimental studies.

© 2021. The Author(s), under exclusive licence to Springer Nature Switzerland 
AG.

DOI: 10.1007/s11030-021-10251-1
PMCID: PMC8196922
PMID: 34117992 [Indexed for MEDLINE]

Conflict of interest statement: The authors declare that they have no conflicts 
of interest.


2. Pharm Biol. 2017 Dec;55(1):1894-1898. doi: 10.1080/13880209.2017.1340964.

Variation of alkaloid contents and antimicrobial activities of Papaver rhoeas L. 
growing in Turkey and northern Cyprus.

Çoban İ(1), Toplan GG(1), Özbek B(2), Gürer ÇU(1), Sarıyar G(3).

Author information:
(1)a Department of Pharmacognosy, Faculty of Pharmacy , Istanbul University , 
Istanbul , Turkey.
(2)b Department of Pharmaceutical Microbiology, Faculty of Pharmacy , Istanbul 
University , Istanbul , Turkey.
(3)c Faculty of Health Sciences , Cyprus International University, Haspolat , 
Lefkoşa , Cyprus.

CONTEXT: Papaver rhoeas L. (Papaveraceae) corn poppy, widely distributed in 
Turkey, is used to make a cough syrup for children, as a tea for disturbed 
sleep, for pain relief and as a sedative in folk medicine.
OBJECTIVE: Samples of P. rhoeas collected from eight different locations in 
Turkey and three from northern Cyprus were investigated for their alkaloid 
content and screened for their antimicrobial activities.
MATERIALS AND METHODS: From the aerial parts of P. rhoeas samples, alkaloids 
were isolated by column and preparative thin-layer chromatography. The alkaloids 
were identified by comparing their spectral data (UV, IR and 1H-NMR) and TLC Rf 
values with those of authentic samples. The antimicrobial study was carried out 
by microbroth dilution technique against six strains of bacteria and three 
strains of fungi.
RESULTS: Twelve different alkaloids belonging to proaporphine (mecambrine), 
aporphine (roemerine), promorphinan (salutaridine), protopine (coulteropine and 
protopine) and rhoeadine (epiglaucamine, glaucamine, glaudine, isorhoeadine, 
isorhoeagenine, rhoeadine and rhoeagenine) groups were isolated. The most 
significant activity was observed with the alkaloid extract of P8 against 
Staphylococcus aureus with a MIC value of 1.22 μg/mL and against Candida 
albicans with a MIC value of 2.4 μg/mL.
DISCUSSION: The results indicate that P. rhoeas samples (P8 and P9), which 
contain roemerine as their major alkaloid, were the most active extracts.

DOI: 10.1080/13880209.2017.1340964
PMCID: PMC6130441
PMID: 28633584 [Indexed for MEDLINE]


3. J Ethnopharmacol. 2016 Dec 24;194:196-218. doi: 10.1016/j.jep.2016.08.016.
Epub  2016 Aug 31.

Ethnobotanical investigations on plants used in folk medicine in the regions of 
Constantine and Mila (North-East of Algeria).

Ouelbani R(1), Bensari S(2), Mouas TN(3), Khelifi D(4).

Author information:
(1)Laboratory of Génétique, Biochimie et Biotechnologies Végétales GBBV, Faculty 
of Nature and Life Sciences, University Frères Mentouri Constantine1, Algeria. 
Electronic address: rayene.ouelbani@gmail.com.
(2)Laboratory of Génétique, Biochimie et Biotechnologies Végétales GBBV, Faculty 
of Nature and Life Sciences, University Frères Mentouri Constantine1, Algeria. 
Electronic address: souheir.ben@gmail.com.
(3)Laboratory of Génétique, Biochimie et Biotechnologies Végétales GBBV, Faculty 
of Nature and Life Sciences, University Frères Mentouri Constantine1, Algeria. 
Electronic address: mouas_nardjes@yahoo.fr.
(4)Laboratory of Génétique, Biochimie et Biotechnologies Végétales GBBV, Faculty 
of Nature and Life Sciences, University Frères Mentouri Constantine1, Algeria. 
Electronic address: Dkhelifi@yahoo.fr.

ETHNO-PHARMACOLOGICAL RELEVANCE: Constantine and Mila regions have been 
investigated in an ethnobotanical study for the first time. A total of 102 
medicinal plants have been cited to treat human ailments. Twenty-eight new 
species of 31 common plants with 151 new therapeutic applications and 12 new 
cited species including one endemic specie Zygophyllum cornutum Coss were found 
as compared to other Algerian regions. In addition, to the best of our 
knowledge, 369 new medicinal uses of 75 known plants, were reported for the 
first time in the Mediterranean basin.
AIM OF THE STUDY: This study is aimed at contributing to safeguard world 
cultural heritage and document ethnomedicinal uses of plants in Algeria and the 
Mediterranean basin; data on the national and global uses in the world were 
obtained to extract new potential species for further phytochemical and clinical 
investigations.
MATERIALS AND METHODS: The survey was carried out in two cities in the northeast 
of Algeria: Constantine and Mila. It was based on semi-structured interviews of 
79 local informants. Data were analyzed using quantitative indices, namely, 
informant consensus factor, fidelity level (FL), use value (UV), and relative 
frequency citation (RFC), to evaluate the reliability and richness of herbal 
knowledge in the region.
RESULTS: The interviewed persons used 102 plant species belonging to 90 genera 
and distributed among 53 families, represented mainly by Lamiaceae, Apiaceae, 
and Asteraceae (30%, 13%, and 10%, respectively), which were used to treat 14 
ailment categories. The category of most frequent ailments (16%) was digestive 
disorders (diarrhea, constipation, and stomach bloating). The highest RFC was 
found for Origanum glandulosum Desf. With regard to the fidelity level, a higher 
FL was found for Tilia cordata Mill. (100%), followed by Artemisia herba alba 
Asso. with an FL of 95.74% and Punica granatum L. with an FL of 93.09%) to treat 
gastrointestinal system diseases, and Aloe sp. L. with an FL of 96.67% for skin 
diseases. The highest UV was found for Origanum glandulosum Desf. (2.280). 
Moreover, new medicinal uses were recorded for the first time in Algeria and 
Mediterranean regions.
CONCLUSION: The present study has highlighted the rich herbal knowledge about 
newfound medicinal plants and their new uses in the Mediterranean region, which 
could be useful not only in facilitating other studies such as phytochemical and 
pharmacological investigations and upgrading the sources of biomolecules 
beneficial to people but also in reopening discussion on pharmacovigilance in 
herbal medicine as an imperative requirement for local authorities.

Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

DOI: 10.1016/j.jep.2016.08.016
PMID: 27592312 [Indexed for MEDLINE]