scholarly journals Antifungal screening and molecular docking simulation of silica supported synthesized sitosteryl hydrogen phthalate using microwave irradiation

2020 ◽  
Vol 74 (6) ◽  
pp. 377-388
Author(s):  
Azhar Khan ◽  
Sunil Sharma ◽  
Abhishek Gehlot ◽  
Mona Gupta ◽  
Mahboob Alam
Keyword(s):  
Molecular Docking ◽  
Microwave Irradiation ◽  
High Resolution Mass Spectrometry ◽  
Reaction Times ◽  
Docking Simulation ◽  
Diffusion Method ◽  
Microwave Assisted Synthesis ◽  
Hydrogen Phthalate ◽  
Molecular Docking Simulation

In this study, steroidal sitosteryl hydrogen phthalate (stigmast-5-en-3b-yl hydrogen phthalate) was synthesized by the reaction of 3b-sitosterol and phthalic anhydride using silica gel as a solid support under microwave irradiation (MWI). The comparative study of microwave assisted synthesis and conventional synthesis of the steroidal compound in a hazardous solvent revealed that the former method provided shortened reaction times at increased yields. The compounds obtained by the two procedures were characterized by infrared spectroscopy, proton, carbon-13 nuclear magnetic resonance (1H and 13C NMR) and high-resolution mass spectrometry. The synthesized compound was screened for in vitro antifungal activity against Aspergillus niger and Candida albicans by the Kirby-Bauer Well Diffusion method. The synthesized compound was subjected to the molecular docking simulation with a receptor (CYP51). The findings of the antifungal and docking studies revealed that the synthesized sitosteryl hydrogen phthalate could be considered as a suitable inhibitor of Lanosterol 14a-demethylase (CYP51). In addition, the molecular docking approach was applied to design hypothetical derivatives of sitosteryl hydrogen phthalate inhibitors against the antifungal target and to compare findings with the binding score of the molecular synthesized 3b-sitosteryl hydrogen phthalate.

Molecular docking simulation and in vitro studies on estrogenic activities of flavonoids from leaves of Carya cathayensis Sarg

Steroids ◽  
2020 ◽  
Vol 163 ◽  
pp. 108726
Author(s):  
Jing-Jing Lu ◽  
Fang-Mei Zhou ◽  
Xu-Jiao Hu ◽  
Jing-Jing Fang ◽  
Cai-Xia Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Simulation ◽  
In Vitro Studies ◽  
Molecular Docking Simulation ◽  
Carya Cathayensis ◽  
Carya Cathayensis Sarg

scholarly journals Anticancer Activity Of Plant Genus Clerodendrum (Lamiaceae): A Review

2017 ◽  
Vol 22 (3) ◽  
pp. 182
Author(s):  
Donald Emilio Kalonio ◽  
Rini Hendriani ◽  
Elisabeth N. Barung
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Docking Simulation ◽  
Scientific Data ◽  
Anticancer Effect ◽  
Literature Study ◽  
Molecular Docking Simulation ◽  
Chemical Content

Plants of the genus Clerodendrum (Lamiaceae) is widespread in tropical and subtropical regions. Plants of this genus are used both empirically and scientifically as anti-inflammatory, antidiabetic, antimalarial, antiviral, antihypertensive, hypolipidemic, antioxidant, and antitumor. Results of the molecular docking simulation of chemical content of these plants could potentially provide an anticancer effect. This paper aims to review the anticancer activity of plant genus Clerodendrum based on scientific data. The method used in this study is the literature study. Searches were conducted online (in the database PubMed, Science Direct and Google Scholar) and on various books (Farmakope Herbal Indonesia and PROSEA). A total 12 plants of the genus Clerodendrum have anticancer activity in vitro and in vivo, thus potentially to be developed as a source of new active compounds with anticancer activity.

scholarly journals Microwave-Assisted Synthesis of Chitosan/Polyvinyl Alcohol Silver Nanoparticles Gel for Wound Dressing Applications

2016 ◽  
Vol 2016 ◽  
pp. 1-11 ◽  
Author(s):  
Nguyen Thi Hiep ◽  
Huynh Chan Khon ◽  
Vo Van Thanh Niem ◽  
Vo Van Toi ◽  
Tran Ngoc Quyen ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Microwave Irradiation ◽  
Polyvinyl Alcohol ◽  
Silver Ions ◽  
Diffusion Method ◽  
Poly Vinyl Alcohol ◽  
Microwave Assisted Synthesis ◽  
Vis Spectroscopy

The purpose of this study was to fabricate chitosan/poly(vinyl alcohol)/Ag nanoparticles (CPA) gels with microwave-assistance for skin applications. Microwave irradiation was employed to reduce silver ions to silver nanoparticles and to crosslink chitosan (CS) with polyvinyl alcohol (PVA). The presence of silver nanoparticles in CPA gels matrix was examined using UV-Vis spectroscopy, transmission electron microscopy, and X-ray diffraction. The interaction of CS and PVA was analysed by Fourier transform infrared spectroscopy. The release of silver ions was determined by atomic absorption spectrometry. The antimicrobial properties of CPA gels againstP. aeruginosaandS. aureuswere investigated using agar diffusion method. Finally, the biocompatibility and wound-healing ability of the gels were studied using fibroblast cells (in vitro) and mice models (in vivo). In conclusion, the results showed that CPA gels were successfully fabricated using microwave irradiation method. These gels can be applied to heal an open wound thanks to their antibacterial activity and biocompatibility.

scholarly journals Kinase Inhibitory Activities and Molecular Docking of a Novel Series of Anticancer Pyrazole Derivatives

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3074 ◽  
Author(s):  
Eman Nossier ◽  
Somaia Abd El-Karim ◽  
Nagy Khalifa ◽  
Ali El-Sayed ◽  
Emad Hassan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Sites ◽  
Docking Simulation ◽  
Braf V600e ◽  
Kinase Assay ◽  
Assay Method ◽  
Molecular Docking Simulation ◽  
Hct 116 ◽  
Mcf 7

A series of novel 1,3,4-triarylpyrazoles containing different heterocycles has been prepared, characterized and screened for their in vitro antiproliferative activity against HePG-2, MCF-7, PC-3, A-549 and HCT-116 cancer cell lines. The biological results revealed that compound 6 showed the highest anticancer activity so it was subjected to a kinase assay study where it reduced the activity of several protein kinases including AKT1, AKT2, BRAF V600E, EGFR, p38α and PDGFRβ at 100 μM using the radiometric or ADP-Glo assay method. Molecular docking simulation supported the initial kinase assay and suggested a common mode of interaction at the ATP-binding sites of these kinases, which demonstrates that compound 6 is a potential agent for cancer therapy deserving further research.

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