AbstractBackgroundCommelina benghalensis Linn. (Family: Commelinaceae) is a common weed available in Bangladesh with several uses in traditional medicine. However, the chemical profile of this medicinal plant is scarce in relation to its medicinal uses. The aerial parts of this plant have been investigated for the isolation of secondary metabolites and evaluation of the biological activities.MethodsMajor phytochemical groups were analyzed using chromogenic reagents, whereas n-hexane soluble fractionates of the methanol extract were subjected to 1H nuclear magnetic resonance (NMR) spectroscopic analysis. The antioxidant property of the obtained compounds was evaluated using 1,1-diphenyl-2-picryl-hydrazyl (DPPH).ResultsDammara-12-en-3-one (CB-1), stigmasterol (CB-2) and 3 (2,3,4,5,6-pentahydroxy)-cinnamoyl dammara-12-ene (CB-3) were isolated from the n-hexane fractionate of methanol extract of C. benghalensis. In the study of DPPH radical scavenging activity, IC50 values were predicted to be 790.18, 4186.94 and 2001.16 μg/mL for CB-1, CB-2 and CB-3, respectively, whereas standard ascorbic acid showed IC50 at 1.26 μg/mL.ConclusionsTwo new dammarane-type triterpene (CB-1 and CB-3) and one phytosterol (CB-2) were identified in C. benghalensis with mild antioxidant property.

01 Dec 2019·Spectrochimica Acta Part A: Molecular and Biomolecular SpectroscopyQ2 · CHEMISTRY

Multi-purpose barbituric acid derivatives with aggregation induced emission

Q2 · CHEMISTRY

Article

Author: Guo, Li ; Zhang, Datong ; Cui, Yuezhi ; Xu, Zhen ; Tao, Furong ; Zhang, Hanjun

Three D-π-A barbituric acid derivatives with simple structure and intramolecular charge transfer (ICT) mechanisms were synthesized. Molecular dynamics simulations have successfully explained that CB-1 exhibits the best aggregate induced emission (AIE) activity due to the electron-deficient barbituric acid and the electron-rich carbazole exhibit a conformation which similar to π-π stacking, resulting in a strong electrostatic attraction between the molecules, meanwhile the N-atom substituent of the carbazole is n-propane plays a hydrophobic role. At the same time, barbituric acid derivatives also have mechanochromic fluorescent properties. In addition, CB-1 and CB-3 exhibited outstanding fluorescence stability than CB-2 in aggregation state which can be used to detect nitroaromatic explosives in aqueous media. The Stern-Volmer quenching constant (K_sv) of CB-1 and CB-3 is 6.6 × 10⁴ and 1 × 10⁵ M^-1, respectively.

20 Jun 2019·Current Medicinal ChemistryQ2 · MEDICINE

Advances in the Understanding of the Cannabinoid Receptor 1 – Focusing on the Inverse Agonists Interactions

Q2 · MEDICINE

Review

Author: Russo, Silvana ; De Azevedo, Walter Filgueira

Background:Cannabinoid Receptor 1 (CB1) is a membrane protein prevalent in the central nervous system, whose crystallographic structure has recently been solved. Studies will be needed to investigate CB1 complexes with its ligands and its role in the development of new drugs.Objective:Our goal here is to review the studies on CB1, starting with general aspects and focusing on the recent structural studies, with emphasis on the inverse agonists bound structures.Methods: We start with a literature review, and then we describe recent studies on CB 1 crystallographic structure and docking simulations. We use this structural information to depict protein-ligand interactions. We also describe the molecular docking method to obtain complex structures of CB 1 with inverse agonists.Results:Analysis of the crystallographic structure and docking results revealed the residues responsible for the specificity of the inverse agonists for CB 1. Most of the intermolecular interactions involve hydrophobic residues, with the participation of the residues Phe 170 and Leu 359 in all complex structures investigated in the present study. For the complexes with otenabant and taranabant, we observed intermolecular hydrogen bonds involving residues His 178 (otenabant) and Thr 197 and Ser 383 (taranabant).Conclusion: Analysis of the structures involving inverse agonists and CB 1 revealed the pivotal role played by residues Phe 170 and Leu 359 in their interactions and the strong intermolecular hydrogen bonds highlighting the importance of the exploration of intermolecular interactions in the development of novel inverse agonists.

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Indication	Highest Phase	Country/Location	Organization	Date
Prostatic Cancer	Preclinical	United States	Brown University	29 Apr 2025
Melanoma	Preclinical	United States	Brown University	28 Apr 2025

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