Molecular docking of two cytotoxic compounds from Calotropis gigantea leaves against therapeutic molecular target of pancreatic cancer

Purnama, Agnia; Mardina, Vivi; Puspita, Kana; Qanita, Intan; Rizki, Diva Rayyan; Hasballah, Kartini; Iqbal, Mudassar; Sarong, Murniana

doi:10.52225/narraj.v1i2.37

Cited by 17 publications

(11 citation statements)

References 29 publications

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“…35 Though the highest binding energy in this present study is -172.8 kJ/mol, obtained from 5-hydroxy-methylfurfural, the value is relatively high and could be considered as an effective binding. 36,37 Moreover, the antioxidant properties of the cascara pulp herein could contribute to other preventive mechanisms of photoaging. Nonetheless, it is worth noting that in-silico study alone is not sufficient to conclude the AP-1 inhibition by the cascara pulp extract, where in vitro study is a must.…”

Section: Discussionmentioning

confidence: 99%

Antioxidant and phytometabolite profiles of ethanolic extract from the cascara pulp of Coffea arabica collected from Gayo Highland: A study for potential photoaging agent

et al. 2023

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Background: As the most abundant coffee by-product, cascara pulp has been considered a good source of antioxidants which could be used to prevent photoaging. The aim of this study was to determine the phytometabolite profiles, antioxidant and photoaging properties of the ethanolic extract of Coffea arabica cascara pulp. Methods: Ethanolic maceration was performed on the fine powder of C. arabica cascara pulp collected from Gayo Highland, Aceh Province, Indonesia. The filtrate obtained was evaluated for its 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity, total phenolic content (TPC), and total flavonoid content (TFC). The phytometabolite profiling was conducted qualitatively using reagents and quantitatively using gas chromatography—mass spectroscopy (GC-MS). The potential of the cascara pulp phytometabolites in inhibiting activator protein-1 (AP-1) was evaluated through molecular docking. Results: The extract had TPC and TFC of 2.04 mg gallic acid equivalent/g extract and 91.81 mg quercetin equivalent/g extract, respectively. The half-maximal inhibitory concentration (IC50) for the DPPH inhibition reached as low as 9.59 mg/L. Qualitative phytocompound screening revealed the presence of alkaloids, saponins, tannins, flavonoids, steroids, quinones, polyphenols, and triterpenoids. GC-MS revealed the extract containing 5-hydroxy-methylfurfural (22.31%); 2,5 dimethyl 4 hidroxy 3(2H) furanone (0.74%); and caffeine (21.07%), which could form interaction with AP-1 with binding energies of -172.8, -150.8, and -63.188 kJ/mol, respectively. Conclusion: Ethanolic extract from C. arabica cascara pulp potentially have anti-photoaging properties which is worthy for further investigations in the future.

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Section: Discussionmentioning

confidence: 99%

Antioxidant and phytometabolite profiles of ethanolic extract from the cascara pulp of Coffea arabica collected from Gayo Highland: A study for potential photoaging agent

et al. 2023

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“…Further study assessing the expression of CD34 and CD68 directly from the wound histopathology using immunohistochemistry is important. It is recommended for further studies be undertaken such as docking analysis 32 to predict further interactions between the putative compounds of the C. odorata extract and critical molecules in the angiogenesis pathway.…”

Section: Discussionmentioning

confidence: 99%

Bioactive phytoconstituents and hemostatic and angiogenetic activities of Chromolaena odorata L. leaf extract gel on an animal epistaxis model

Darmawi

Azwar

et al. 2023

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Introduction: Epistaxis occurs in approximately 60% of the general population globally and herbal medicine for its treatment including Chromolaena odorata L. could be one of the alternatives. The aims of this study were: (a) to determine the putative compounds and the bioactivities of C. odorata leaf extract; and (b) to assess their hemostatic and angiogenesis properties in an animal epistaxis model. Methods: The putative compounds of C. odorata extract were determined using gas chromatography and mass spectroscopy (GC-MS) and the bioactivities were determined using the Molinspiration Cheminformatics 2018 software. The hemostatic and angiogenesis activities were assessed using an epistaxis model of male rabbits (Oryctolagus cuniculus), on which three concentrations of C. odorata were tested. The gel was applied twice a day until 21 days. The hemostatic activity was evaluated by measuring the clotting time and the angiogenesis activity was evaluated by measuring the serum blood electrolyte, serum CD34 and CD68 levels and the histopathology of fibroblast and new blood vessels. Results: Eight putative compounds with activities that increased immune responses and angiogenesis by having antithrombotic, antioxidant and anti-inflammatory effects were identified. Those compounds had a range of bioactivity to G-protein coupled receptor ligand, ion channel modulator, kinase inhibitor, nuclear receptor ligand, protease inhibitor and enzyme inhibitor. Our data suggested that C. odorata extract had an effect on the levels of sodium, potassium and chloride. There was no significant difference in the mean levels of CD34 and CD68 among treatment and control groups, p=0.443 and p>0.050, respectively. The extract had no significant effect in inducing the growth of fibroblasts. Our data indicated that C. odorata extract induced angiogenesis significantly (p=0.018). Conclusions: The C. odorata extract gel consisted of the compounds that contribute in antithrombotic, antioxidant and anti-inflammatory activities and these compounds increased the angiogenesis during wound healing in the epistaxis model.

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“…In addition, further studies to explore anticancer using various strategies such as molecular docking are needed. 25…”

Section: Discussionmentioning

confidence: 99%

Correlation between clinicopathological factors and clinical outcomes of recurrent epithelial ovarian cancer at a tertiary hospital in Surabaya, Indonesia

2022

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Introduction: Ovarian cancer is one of the leading causes of cancer death in women globally. The objective of this study was to determine the correlation and the association between age, stage, histopathology, grade, ascites, tumor residual, CA-125 level, and type of surgery on recurrence, disease-free survival, overall survival and mortality of epithelial ovarian cancer patients. Methods: An analytical retrospective study using medical records and interviews of epithelial ovarian cancer patients was conducted in Dr. Soetomo Hospital. The study included the data from January 2016-December 2020. Kaplan-Meier and log-rank test were used to assess the factors associated with disease-free survival (DFS) and overall survival (OS). Results: A total of 358 patients with epithelial ovarian cancer from 2016 to 2020 were included in the study of which 153 of recurrence cases. Clinicopathological factors that correlated with disease-free survival were stage, histopathology, grade, ascites, tumor residual, CA-125, and type of surgery (p<0.05). The factors that correlated with overall survival were stage, histopathology, grade, ascites, residual tumor, and CA-125 value (p<0.05). The most significant factors associated with recurrence and mortality were stage, grade, and ascites. Stage II and III had an HR (hazard ratio) of 1.9 and 2.1 for recurrence compared to stage I, respectively. Grade II and III patients had HRs of 2.1, and 3.4 for recurrence compared to stage I, respectively. The presence of ascites had an HR of 1.5 compared to those had no ascites. Stage III had an HR of 1.9 for mortality compared to stage I, respectively. Grade II and III patients had HRs of 3.6, and 5.0 for death compared to stage I, respectively. The presence of ascites had an HR of 1.6 compared to patients with no ascites. Compared to serous type, those patients with mucinous and clear cell had HR of 1.8 and 3.1 for mortality, respectively Conclusion: Stage, grade, and ascites were the most significant factors in the incidence of recurrence and mortality of epithelial ovarian cancer.

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Molecular docking of two cytotoxic compounds from Calotropis gigantea leaves against therapeutic molecular target of pancreatic cancer

Cited by 17 publications

References 29 publications

Antioxidant and phytometabolite profiles of ethanolic extract from the cascara pulp of Coffea arabica collected from Gayo Highland: A study for potential photoaging agent

Antioxidant and phytometabolite profiles of ethanolic extract from the cascara pulp of Coffea arabica collected from Gayo Highland: A study for potential photoaging agent

Bioactive phytoconstituents and hemostatic and angiogenetic activities of Chromolaena odorata L. leaf extract gel on an animal epistaxis model

Correlation between clinicopathological factors and clinical outcomes of recurrent epithelial ovarian cancer at a tertiary hospital in Surabaya, Indonesia

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