In silico identification and in vitro activity of natural products as ADP-ribosyl transferase member 8 inhibitors

2020 ◽  
Vol 12 (19) ◽  
pp. 1729-1741
Author(s):  
Stephanie S Schweiker ◽  
Amanda L Tauber ◽  
Stephan M Levonis
Keyword(s):  
Natural Products ◽  
Catalytic Domain ◽  
Epigallocatechin Gallate ◽  
In Vitro Activity ◽  
Autodock Vina ◽  
Conserved Residues ◽  
Lead Compounds ◽  
Anti Cancer ◽  
In Silico Identification

Aim: ADP-ribosyl transferase member 8 (ARTD8) of the ARTD superfamily has been identified as a possible anti-cancer, antiviral and anti-inflammatory target. Method: Pure actives from natural products with a documented anti-cancer activity were docked into the catalytic site of 3SMI.pdb using PyRx and AutoDock Vina. Results: Epigallocatechin gallate (EGCG), trans-resveratrol, indol-3-carbinol, curcumin, quercetin and naringenin were investigated, in vitro, against ARTD8, revealing EGCG and quercetin as lead compounds, with EGCG displaying complete inhibition at 10 μM. Both EGCG and quercetins docked poses spanned across both the nicotinamide and adenine subsites of the catalytic domain, interacting with conserved residues Ser1641 and/or Ser1607 and Tyr1646. Thereby, suggesting that the meta-hydroxy group on the catechin ring B backbone may be responsible for these inhibition effects.

scholarly journals Structure-Based Designing, Solvent Less Synthesis of 1,2,3,4-Tetrahydropyrimidine-5-carboxylate Derivatives: A Combined In Vitro and In Silico Screening Approach

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4424
Author(s):  
Uzma Arshad ◽  
Sibtain Ahmed ◽  
Nusrat Shafiq ◽  
Zaheer Ahmad ◽  
Aqsa Hassan ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Catalytic Amount ◽  
Pyrimidine Derivatives ◽  
Qsar Studies ◽  
Lead Compounds ◽  
Biological Potential ◽  
Anti Cancer ◽  
Anti Oxidant ◽  
Vitro Analysis

Objective: In this study, small molecules possessing tetrahydropyrimidine derivatives have been synthesized having halogenated benzyl derivatives and carboxylate linkage. As previously reported, FDA approved halogenated pyrimidine derivatives prompted us to synthesize novel compounds in order to evaluate their biological potential. Methodology: Eight pyrimidine derivatives have been synthesized from ethyl acetoacetate, secondary amine, aromatic benzaldehyde by adding catalytic amount of CuCl2·2H2O via solvent less Grindstone multicomponent reagent method. Molecular structure reactivity and virtual screening were performed to check their biological efficacy as an anti-oxidant, anti-cancer and anti-diabetic agent. These studies were supported by in vitro analysis and QSAR studies. Results: After combined experimental and virtual screening 5c, 5g and 5e could serve as lead compounds, having low IC50 and high binding affinity.

In vitro activity of ‘Mexican Arnica’ Heterotheca inuloides Cass natural products and some derivatives against Giardia intestinalis

Parasitology ◽  
2014 ◽  
Vol 142 (04) ◽  
pp. 576-584 ◽  
Author(s):  
JOSÉ LUIS RODRÍGUEZ-CHÁVEZ ◽  
YADIRA RUFINO-GONZÁLEZ ◽  
MARTHA PONCE-MACOTELA ◽  
GUILLERMO DELGADO
Keyword(s):  
Natural Products ◽  
Giardia Intestinalis ◽  
Vitro Activity ◽  
In Vitro Activity

In silico identification and in vitro activity of new pancreatic lipase inhibitors

Planta Medica ◽  
2016 ◽  
Vol 81 (S 01) ◽  
pp. S1-S381
Author(s):  
T Buchholz ◽  
A Frank ◽  
G Wolber ◽  
MF Melzig
Keyword(s):  
Pancreatic Lipase ◽  
In Silico ◽  
Vitro Activity ◽  
In Vitro Activity ◽  
In Silico Identification ◽  
Pancreatic Lipase Inhibitors

In vitro activity of selected natural products against Eimeria tenella sporozoites using reproduction inhibition assay

2021 ◽  
Author(s):  
Ahmed Thabet ◽  
Ibrahim Alzuheir ◽  
Alaa Aldin Alnassan ◽  
Arwid Daugschies ◽  
Berit Bangoura
Keyword(s):  
Natural Products ◽  
Eimeria Tenella ◽  
Vitro Activity ◽  
In Vitro Activity ◽  
Inhibition Assay

An Update of Lysine Specific Demethylase 1 Inhibitor: A Patent Review (2016-2020)

2021 ◽  
Vol 16 ◽  
Author(s):  
Yi-Chao Zheng ◽  
Yue-Jiao Liu ◽  
Ya Gao ◽  
Bo Wang ◽  
Hong-Min Liu
Keyword(s):  
Natural Products ◽  
Target Genes ◽  
Flavin Adenine Dinucleotide ◽  
Structural Diversity ◽  
Clinical Phase ◽  
Lysine Specific Demethylase ◽  
Patent Review ◽  
Anti Cancer

Background: As a FAD (Flavin Adenine Dinucleotide) - dependent histone demethylase discovered in 2004, LSD1 (lysine specific demethylase 1) was reported to be overexpressed in diverse tumors, regulating target genes transcription associated with cancer development. Hence, LSD1 targeted inhibitors may represent a new insight in anticancer drug discovery. For these reasons, researchers in both the pharmaceutical industry and academia have been actively pursuing LSD1 inhibitors in the quest for new anti-cancer drugs. Objectives: This review summaries patents about LSD1 inhibitors in recent 5 years in hope of providing a reference for LSD1 researchers to develop new modulators of LSD1 with higher potency and fewer adverse effects. Methods: This review collects LSD1 inhibitors disclosed in patents since 2016. The primary ways of patent searching are Espacenet®, Google Patents, and CNKI. Results: This review covers dozens of patents related to LSD1 inhibitors in recent five years. The compound structures are mainly divided into TCP (Tranylcypromine) derivatives, imidazole derivatives, pyrimidine derivatives, and other natural products and peptides. Meanwhile, the compounds that have entered the clinical phase are also described. Conclusion: Most of the compounds in these patents have been subjected to activity analysis with LSD1 and multi-cell lines, showing good antitumor activity in vitro and in vivo. These patents exhibited the structural diversity of LSD1 inhibitors and the potential of natural products as novel LSD1 inhibitors.

scholarly journals Bioreducible cross-linked core polymer micelles enhance in vitro activity of methotrexate in breast cancer cells

2017 ◽  
Vol 5 (3) ◽  
pp. 532-550 ◽  
Author(s):  
Muhammad Gulfam ◽  
Teresa Matini ◽  
Patrícia F. Monteiro ◽  
Raphaël Riva ◽  
Hilary Collins ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Vitro Activity ◽  
Cancer Drug ◽  
In Vitro Activity ◽  
Anti Cancer ◽  
Poly Caprolactone ◽  
Core Polymer

PEG-poly(caprolactone) co-polymers with disulfide-linked cores are highly efficient for delivery of the anti-cancer drug methotrexate in vitro.

In vitro activity of natural products against the trypomastigote form ofTrypanosoma cruzi

1990 ◽  
Vol 4 (1) ◽  
pp. 1-4 ◽  
Author(s):  
J. González ◽  
H. Sagua ◽  
J. Araya ◽  
A. Loyola ◽  
G. Morales ◽  
...  
Keyword(s):  
Natural Products ◽  
Vitro Activity ◽  
In Vitro Activity ◽  
Trypomastigote Form

scholarly journals In Silico Identification and in Vitro Activity of Novel Natural Inhibitors of Trypanosoma brucei Glyceraldehyde-3-phosphate-dehydrogenase

Molecules ◽  
2015 ◽  
Vol 20 (9) ◽  
pp. 16154-16169 ◽  
Author(s):  
Fabian Herrmann ◽  
Mairin Lenz ◽  
Joachim Jose ◽  
Marcel Kaiser ◽  
Reto Brun ◽  
...  
Keyword(s):  
Trypanosoma Brucei ◽  
In Silico ◽  
Vitro Activity ◽  
In Vitro Activity ◽  
In Silico Identification ◽  
Natural Inhibitors

In vitro and in silico Activity of Iridoids Against Leishmania amazonensis

2019 ◽  
Vol 16 (2) ◽  
pp. 173-183
Author(s):  
Maria Helena Vendruscolo ◽  
Gustavo Machado das Neves ◽  
Luciano Porto Kagami ◽  
Luiz Carlos Rodrigues Junior ◽  
Maria Luísa Nunes Diehl ◽  
...  
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Leishmania Amazonensis ◽  
Vitro Activity ◽  
In Vitro Activity ◽  
Leishmanicidal Activity ◽  
Leishmania Spp ◽  
Pharmacophoric Model ◽  
Molecular Modeling Studies

Background: Leishmaniasis reaches millions of people around the world. The control of the disease is difficult due to the restricted access to the diagnosis and medication, and low adherence to the treatment. Thus, more efficient drugs are needed and natural products are good alternatives. Iridoids, natural products with reported leishmanicidal activity, can be exploited for the development of anti- Leishmania drugs. The aim of this study was to isolate and to investigate the in vitro activity of iridoids against Leishmania amazonensis and to compare the activity in silico of these compounds with those reported as active against this parasite. Methods: Iridoids were isolated by chromatographic methods. The in vitro activity of asperuloside (1) and geniposide (2) from Escalonia bifida, galiridoside (3) from Angelonia integerrima and theveridoside (4) and ipolamiide (5) from Amphilophium crucigerum was investigated against promastigote forms of Leishmania amazonensis. Molecular modeling studies of 1-5 and iridoids cited as active against Leishmania spp. were performed. Results: Compounds 1-5 (5-100 µM) did not inhibit the parasite survival. Physicochemical parameters predicted for 1-5 did not show differences compared to those described in literature. The SAR and the pharmacophoric model confirmed the importance of maintaining the cyclopentane[C]pyran ring of the iridoid, of oxygen-linked substituents at the C1 and C6 positions and of bulky substituents attached to the iridoid ring to present leishmanicidal activity. Conclusion: The results obtained in this study indicate that iridoids are a promising group of secondary metabolites and should be further investigated in the search for new anti-Leishmania drugs.

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