Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. Molecules. 2022 Sep 19;27(18):6108. doi: 10.3390/molecules27186108.

Identification of Novel Natural Inhibitors to Human 3-Phosphoglycerate 
Dehydrogenase (PHGDH) for Cancer Treatment.

Sadiqa A(1), Rasul A(1), Hassan M(1), Sultana S(1), Jabeen F(1).

Author information:
(1)Department of Zoology, Faculty of Life Sciences, Government College 
University Faisalabad, Faisalabad 38000, Pakistan.

Targeting the serine biosynthesis pathway enzymes has turned up as a novel 
strategy for anti-cancer therapeutics. 3- Phosphoglycerate dehydrogenase (PHGDH) 
is the rate-limiting enzyme that catalyzes the conversion of 3-Phosphoglyceric 
acid (3-PG) into 3-Phosphohydroxy pyruvate (3-PPyr) in the first step of serine 
synthesis pathway and perform a critical role in cancer progression. PHGDH has 
been reported to be overexpressed in different types of cancers and emerged as a 
novel target for cancer therapeutics. During this study, virtual screening tools 
were used for the identification of inhibitors of PHGDH. A library of phenolic 
compounds was docked against two binding sites of PHGDH using Molegro Virtual 
Docker (MVD) software. Out of 169 virtually tested compounds, Salvianolic acid C 
and Schizotenuin F possess good binding potential to co-factor binding site of 
PHGDH while Salvianolic acid I and Chicoric acid were identified as the best 
binding compounds toward the substrate binding site of PHGDH. The top selected 
compounds were evaluated for different physiochemical and ADMET properties, the 
obtained results showed that none of these hit compounds violated the Pfizer 
Rule and they possess acceptable ADMET profiles. Further, a commercially 
available hit compound, Chicoric acid, was evaluated for its anti-cancer 
potential against PHGDH-expressing gastric cancer cell lines (MGC-803 and 
SGC-7901) as well as cell lines with low expression of PHGDH (MCF-7 and 
MDA-MB2-31), which demonstrated that Chicoric acid possesses selective 
cytotoxicity toward PHGDH expressing cancer cell lines. Thus, this study has 
unveiled the potential of phenolic compounds, which could serve as novel 
candidates for the development of PHGDH inhibitors as anti-cancer agents.

DOI: 10.3390/molecules27186108
PMCID: PMC9501931
PMID: 36144843 [Indexed for MEDLINE]

Conflict of interest statement: The authors declare no conflict of interest.


2. Food Chem X. 2021 Nov 25;12:100171. doi: 10.1016/j.fochx.2021.100171. 
eCollection 2021 Dec 30.

Orange thyme: Phytochemical profiling, in vitro bioactivities of extracts and 
potential health benefits.

Silva AM(1)(2), Félix LM(2), Teixeira I(1), Martins-Gomes C(2)(3), Schäfer J(4), 
Souto EB(5)(6), Santos DJ(1)(2), Bunzel M(3), Nunes FM(4)(7).

Author information:
(1)Department of Biology and Environment (DeBA-ECVA), University of 
Trás-os-Montes and Alto Douro (UTAD), Quinta de Prados, 5001-801 Vila Real, 
Portugal.
(2)Centre for the Research and Technology of Agro-Environmental and Biological 
Sciences (CITAB), University of Trás-os-Montes and Alto Douro (UTAD), Quinta de 
Prados, 5001-801 Vila Real, Portugal.
(3)Chemistry Research Center -Vila Real (CQ-VR), Food and Wine Chemistry Lab, 
UTAD, Quinta de Prados, 5000-801 Vila Real, Portugal.
(4)Department of Food Chemistry and Phytochemistry - Karlsruhe Institute of 
Technology (KIT), Germany.
(5)Department of Pharmaceutical Technology, Faculty of Pharmacy, University of 
Coimbra, Pólo das Ciências da Saúde, Azinhaga de Santa Comba, 3000-548 Coimbra, 
Portugal.
(6)CEB-Centre of Biological Engineering, University of Minho, Campus de Gualtar 
4710-057 Braga, Portugal.
(7)Department of Chemistry, University of Trás-os-Montes e Alto Douro (UTAD), 
Quinta de Prados, 5001-801 Vila Real, Portugal Vila Real, Portugal.

Orange thyme (Thymus fragrantissimus) is becoming widely used in food as a 
condiment and herbal tea, nevertheless its chemical composition and potential 
bioactivities are largely unknown. Thus the objective of this work is to obtain 
a detailed phytochemical profile of T. fragrantissimus by exhaustive ethanolic 
extraction and by aqueous decoction mimicking its consumption. Extracts showed 
high content in rosmarinic acid, luteolin-O-hexuronide and 
eriodictyol-O-hexuronide; these were the main phenolic compounds present in 
orange thyme accounting for 85% of the total phenolic compounds. Orange thyme 
extracts presented high scavenging activity against nitric oxide and superoxide 
radicals. Both extracts presented significant inhibitory effect of tyrosinase 
activity and moderate anti-acetylcholinesterase activity. Both extracts showed a 
good in vitro anti-inflammatory activity and a weak anti-proliferative/cytotoxic 
activity against Caco-2 and HepG2 cell lines supporting its safe use. Orange 
thyme is a very good source of bioactive compounds with potential use in 
different food and nutraceutical industries.

© 2021 The Authors.

DOI: 10.1016/j.fochx.2021.100171
PMCID: PMC8639431
PMID: 34901827

Conflict of interest statement: The authors declare that they have no known 
competing financial interests or personal relationships that could have appeared 
to influence the work reported in this paper.


3. Food Chem. 2020 Nov 30;331:127362. doi: 10.1016/j.foodchem.2020.127362. Epub 
2020 Jun 17.

Polyphenol composition and biological activity of Thymus citriodorus and Thymus 
vulgaris: Comparison with endemic Iberian Thymus species.

Taghouti M(1), Martins-Gomes C(1), Félix LM(2), Schäfer J(3), Santos JA(4), 
Bunzel M(3), Nunes FM(5), Silva AM(6).

Author information:
(1)Centre for Research and Technology of Agro-Environmental and Biological 
Sciences (CITAB), University of Trás-os-Montes and Alto Douro (UTAD), Quinta de 
Prados, 5001 801 Vila Real, Portugal; Food and Wine Chemistry Lab, Chemistry 
Research Centre Vila Real (CQ-VR), UTAD, Quinta de Prados, 5001 801 Vila Real, 
Portugal.
(2)Centre for Research and Technology of Agro-Environmental and Biological 
Sciences (CITAB), University of Trás-os-Montes and Alto Douro (UTAD), Quinta de 
Prados, 5001 801 Vila Real, Portugal.
(3)Department of Food Chemistry and Phytochemistry, Institute of Applied 
Biosciences, Karlsruhe Institute of Technology (KIT), Adenauerring 20a, 76131 
Karlsruhe, Germany.
(4)Centre for Research and Technology of Agro-Environmental and Biological 
Sciences (CITAB), University of Trás-os-Montes and Alto Douro (UTAD), Quinta de 
Prados, 5001 801 Vila Real, Portugal; Department of Physics, School of Sciences 
and Technology, UTAD, Quinta de Prados, 5001 801 Vila Real, Portugal.
(5)Food and Wine Chemistry Lab, Chemistry Research Centre Vila Real (CQ-VR), 
UTAD, Quinta de Prados, 5001 801 Vila Real, Portugal; Department of Chemistry, 
School of Life Sciences and Environment, UTAD, Quinta de Prados, 5001 801 Vila 
Real, Portugal. Electronic address: fnunes@utad.pt.
(6)Centre for Research and Technology of Agro-Environmental and Biological 
Sciences (CITAB), University of Trás-os-Montes and Alto Douro (UTAD), Quinta de 
Prados, 5001 801 Vila Real, Portugal; Department of Biology and Environment, 
School of Life Sciences and Environment, UTAD, Quinta de Prados, 5001 801 Vila 
Real, Portugal. Electronic address: amsilva@utad.pt.

The polyphenol compositions of Thymus × citriodorus and Thymus vulgaris extracts 
as obtained by exhaustive hydroethanolic (HE) extraction and aqueous decoction 
(AD) were compared. In addition, their compositions and bioactivities were 
compared to those of Thymus pulegioides and Thymus mastichina, grown under the 
same edaphoclimatic conditions, and Thymus carnosus. Rosmarinic acid was the 
most abundant polyphenol followed by luteolin-hexuronide, salvianolic acids I 
and K. Cluster analysis suggests a similarity of the polyphenol composition of 
T. citriodorus and T. vulgaris. A significant antioxidant activity was observed 
and correlated with their polyphenol levels. The same being observed for the 
higher anti-proliferative activity/cytotoxicity of HE extracts on Caco-2 and 
HepG2 cells as compared to AD extracts. Significant association between the 
total phenolic compounds with the anti-proliferative activity, for both cell 
lines, was observed. These results support the importance of salvianolic acids 
levels in Thymus extracts and their in vitro anti-proliferative/cytotoxic 
activities.

Copyright © 2020 Elsevier Ltd. All rights reserved.

DOI: 10.1016/j.foodchem.2020.127362
PMID: 32590268 [Indexed for MEDLINE]

Conflict of interest statement: Declaration of Competing Interest The authors 
declare that they have no known competing financial interests or personal 
relationships that could have appeared to influence the work reported in this 
paper.


4. J Sep Sci. 2018 May;41(10):2130-2138. doi: 10.1002/jssc.201701370. Epub 2018
Mar  13.

Screening and analysis of potentially active components in Shenxiong glucose 
injection using UHPLC coupled with photodiode array detection and MS/MS.

Zhou M(1)(2), Li R(2), Liao XM(2), Wang Z(2), Xu GB(1)(2), Gong ZP(3), Lu Y(3), 
He X(4), Li YJ(1), Wang YL(3), Zheng L(3), Liao SG(1)(2).

Author information:
(1)Engineering Research Center for the Development and Application of Ethnic 
Medicine and TCM, Ministry of Education and State Key Laboratory of Functions 
and Applications of Medicinal Plants, Guizhou Medical University, Guiyang, 
Guizhou, P. R. China.
(2)School of Pharmacy, Guizhou Medical University, Guian New District, Guizhou, 
P. R. China.
(3)Guizhou Provincial Key Laboratory of Pharmaceutics, Guizhou Medical 
University, Guiyang, Guizhou, P. R. China.
(4)School of Medicine and Health Management, Guizhou Medical University, Guian 
New District, Guizhou, P. R. China.

Shenxiong glucose injection, a pharmaceutical preparation containing a water 
extract of the roots of Salvia miltiorrhizae and ligustrazine hydrochloride, is 
widely used in clinical to treat cardiovascular diseases in China. The chemical 
components of the water extract have been reported and the cardioprotective 
effects of the injection have been evaluated. However, the chemical constituents 
of the injection and their correlations with its pharmacological effects have 
not been established. In this study, 13 chemical constituents of the injection 
have been identified or characterized by ultra-high performance liquid 
chromatography with diode array detection and electrospray ionization quadrupole 
time-of-flight tandem mass spectrometry. Besides, the potentially active 
compounds of this preparation that directly act on cardiac cells have been 
screened by cell extraction and ultra high performance liquid chromatography 
targeted multiple reaction monitoring. As a result, eight potentially active 
compounds, danshensu (1), ligustrazine hydrochloride (4), salvianolic acid I/H 
(7), lithospermic acid (8), salvianolic acid D (9), rosmarinic acid (10), 
salvianolic acid B (12), and salvianolic acid C (13), were obtained and 
structurally characterized from the 11 target compounds used for screening. The 
liquid chromatography with quadrupole time-of-flight mass spectrometry and 
liquid chromatography with multiple reaction monitoring tandem mass spectrometry 
combination method has demonstrated its potency for the screening, detection, 
and structural identification of bioactive compounds in a complex matrix.

© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

DOI: 10.1002/jssc.201701370
PMID: 29430840 [Indexed for MEDLINE]


5. Food Chem. 2017 Dec 15;237:453-460. doi: 10.1016/j.foodchem.2017.05.125. Epub 
2017 May 25.

Effects of in vitro digestion and in vitro colonic fermentation on stability and 
functional properties of yerba mate (Ilex paraguariensis A. St. Hil.) beverages.

Correa VG(1), Gonçalves GA(1), de Sá-Nakanishi AB(1), Ferreira ICFR(2), Barros 
L(3), Dias MI(3), Koehnlein EA(4), de Souza CGM(5), Bracht A(1), Peralta RM(6).

Author information:
(1)Department of Biochemistry, State University of Maringá, Paraná, Brazil; 
Graduate Program in Food Science, State University of Maringá, Paraná, Brazil.
(2)Mountain Research Centre (CIMO), ESA, Polytechnic Institute of Bragança 
(IPB), Campus de Santa Apolonia, Bragança, Portugal. Electronic address: 
iferreira@ipb.pt.
(3)Mountain Research Centre (CIMO), ESA, Polytechnic Institute of Bragança 
(IPB), Campus de Santa Apolonia, Bragança, Portugal; Laboratory of Separation 
and Reaction Engineering - Laboratory of Catalysis and Materials (LSRE-LCM), 
Polytechnic Institute of Bragança, Campus de Santa Apolónia, Bragança, Portugal.
(4)Department of Nutrition, Federal University of South Border, Realeza, Paraná, 
Brazil.
(5)Graduate Program in Food Science, State University of Maringá, Paraná, 
Brazil.
(6)Department of Biochemistry, State University of Maringá, Paraná, Brazil; 
Graduate Program in Food Science, State University of Maringá, Paraná, Brazil. 
Electronic address: rmperalta@uem.br.

Yerba mate (Ilex paraguariensis) is a plant that grows naturally in South 
America. From its leaves and thin stems different kinds of beverages are 
prepared (chimarrão, tererê and tea mate), all of them rich in bioactive 
substances. The aim of this study was to evaluate the influence of in vitro 
gastrointestinal digestion and colonic fermentation on the stability of the 
polyphenols and on the antioxidant, antimicrobial and antitumoral activities of 
the yerba mate beverages. The phenolic chromatographic profile revealed that 
both the in vitro digestion and the colonic fermentation caused a pronounced 
decrease in 3,5-O-dicaffeoylquinic acid and 5-O-caffeoylquinic acid in the 
preparations. However, 3-O-caffeoylquinic acid, 4-O-caffeoylquinic acid and 
salvianolic acid I were only barely affected in all preparations. Despite the 
decrease in the phytochemicals content, yerba mate beverages maintain their 
functional properties such as antioxidant, antibacterial and antitumoral 
activities.

Copyright © 2017. Published by Elsevier Ltd.

DOI: 10.1016/j.foodchem.2017.05.125
PMID: 28764019 [Indexed for MEDLINE]