Synthesis, Characterization and Preliminary Study on Acetylpyrazine N(4)Butylthiosemicarbazone as a Potential CDK2 Inhibitor Combined with DFT Calculations

Normaya, Erna; Ahmad, Mohammad Norazmi; Farina, Yang; Bulat, Ku Halim Ku

doi:10.21577/0103-5053.20180097

Cited by 5 publications

(9 citation statements)

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“…cenoic acid and cinnamic acid were optimized using Becke, 3-parameter, Lee-Yang-Parr (B3LYP) 6-311 + +G (d,p) basis set and DFT calculations 24 . The optimized molecular structures constructed using Gauss View 5.0 are shown in Fig.…”

Section: Computational Chemistry Optimization Of Molecular Structuresmentioning

confidence: 99%

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Artocarpus altilis extracts as a food-borne pathogen and oxidation inhibitors: RSM, COSMO RS, and molecular docking approaches

Ahmad

Karim

Normaya

et al. 2020

Sci Rep

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Lipid oxidation and microbial contamination are the major factors contributing to food deterioration. Food additives like antioxidants and antibacterials can prevent food spoilage by delaying oxidation and preventing the growth of bacteria. Artocarpus altilis leaves exhibited biological properties that suggested its use as a new source of natural antioxidant and antimicrobial. Supercritical fluid extraction (SFE) was used to optimize the extraction of bioactive compounds from the leaves using response surface methodology (yield and antioxidant activity). The optimum SFE conditions were 50.5 °C temperature, 3784 psi pressure and 52 min extraction time. Verification test results (Tukey’s test) showed that no significant difference between the expected and experimental DPPH activity and yield value (99%) were found. Gas-chromatography –mass spectrometry (GC-MS) analysis revealed three major bioactive compounds existed in A. altilis extract. The extract demonstrated antioxidant and antibacterial properties with 2,3-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity, ferric reducing ability of plasma (FRAP), hydroxyl radical scavenging activity, tyrosinase mushrrom inhibition of 41.5%, 8.15 ± 1.31 (µg of ascorbic acid equivalents), 32%, 37% and inhibition zone diameter of 0.766 ± 0.06 cm (B. cereus) and 1.27 ± 0.12 cm (E. coli). Conductor like screening model for real solvents (COSMO RS) was performed to explain the extraction mechanism of the major bioactive compounds during SFE. Molecular electrostatic potential (MEP) shows the probability site of nucleophilic and electrophilic attack during bacterial inhibition. Based on molecular docking study, non-covalent interactions are the main interaction occurring between the major bioactive compounds and bacteria (antibacterial inhibition).

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Section: Computational Chemistry Optimization Of Molecular Structuresmentioning

confidence: 99%

“…The ADT 4.2 software was used to calculate the binding affinity between the protein receptor and the analysed compounds. The interaction was analysed using Discovery Studio Visualizer 2016 24 .…”

Section: Minimum Inhibitory Concentration (Mic)mentioning

confidence: 99%

Artocarpus altilis extracts as a food-borne pathogen and oxidation inhibitors: RSM, COSMO RS, and molecular docking approaches

Ahmad

Karim

Normaya

et al. 2020

Sci Rep

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“…From Figure 6, the correlation coefficient ( R 2 ) of both hexadecanoic acid and 9‐octadecenoic acid is 0.9997. The high value of R 2 indicates that the experimental and theoretical results are in a good agreement (Normaya et al, 2018).…”

Section: Resultsmentioning

confidence: 84%

“…The GaussView 5.0 program was used to construct the optimized molecular geometry. The binding affinity between the extract compound and the protein was calculated using AutoDock software, and Discovery Studio Visualizer 2016 was used to analyze the ligand‐receptor interaction (Normaya, Ahmad, Farina, & Bulat, 2018).…”

Section: Methodsmentioning

confidence: 99%

Inhibitory effects of Manihot esculenta extracts on Food‐Borne pathogens and their antioxidant properties: Supercritical fluid extraction, statistical analysis, and molecular docking study

Ahmad

Azli

Ismail

et al. 2020

J Food Process Engineering

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An alternative natural additive from Manihot esculenta has been recently discovered. Using a response surface methodology (RSM) approach, a high content of antioxidant activity based on DPPH inhibition from the plant source was found, with the optimum production conditions being 45.9°C, 4,100 psi, and 44 min for temperature, pressure, and time, respectively. The optimized extract was analyzed using gas chromatography–mass spectrometry (GC–MS), Fourier‐transform infrared spectroscopy (FTIR), and UV–Vis spectroscopy. Based on the GC–MS result, the optimized extract contains two major compounds, namely, hexadecanoic acid (40.43%) and 9‐octadecenoic acid (32.75%). The optimized extract also showed good activity in inhibiting Bacillus cereus (9.9 ± 0.17 mm) and Escherichia coli (10.7 ± 0.18 mm). To verify the activity of these two compounds toward B. cereus and E. coli, a theoretical approach with molecular docking was used. These two compounds demonstrated good binding affinity toward 2HUC and 1L8A proteins and could be isolated for use as alternative additives in the food industry. Practical Application Because there will always be substantial spoilage, losses and wastage in the food supply chain, preserving foods is essential to reduce food waste and ensure safety for consumers. M. esculenta extract can be used as an alternative food additive or preservative in the food industry that can enhance the shelf life of foods with a safe, inexpensive and less time‐consuming additive.

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“…MEP visualization is widely used as a reactivity map displaying the electrophilic and nucleophilic attack regions and to identify the potential regions available for the interaction to occur. 21 As shown in the figure, the regions of the S1, N5 and N4 showed yellow region indicating the highest potential region for interaction with DPT-metal ion. There were also yellow regions around the phenyl rings due to the localization of electrons above and below the plane of the ring, making phenyl particularly stable.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 78%

Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies

Normaya

Syuhada

Ismail

et al. 2019

J. Braz. Chem. Soc.

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Synthesis, Characterization and Preliminary Study on Acetylpyrazine N(4)Butylthiosemicarbazone as a Potential CDK2 Inhibitor Combined with DFT Calculations

Cited by 5 publications

References 0 publications

Artocarpus altilis extracts as a food-borne pathogen and oxidation inhibitors: RSM, COSMO RS, and molecular docking approaches

Artocarpus altilis extracts as a food-borne pathogen and oxidation inhibitors: RSM, COSMO RS, and molecular docking approaches

Inhibitory effects of Manihot esculenta extracts on Food‐Borne pathogens and their antioxidant properties: Supercritical fluid extraction, statistical analysis, and molecular docking study

Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies

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