Insight on the In Silico Study and Biological Activity Assay of Chalcone-Based 1, 5-Benzothiazepines as Potential Inhibitor for Breast Cancer MCF7

Frimayanti, Neni; Yaeghoobi, Marzieh; Ikhtiarudin, Ihsan; Putri, Dhea Rizki Wannisyah; Namavar, Hamid; Bitaraf, Fatemeh Sadat

doi:10.12982/cmujns.2021.019

Cited by 11 publications

(10 citation statements)

References 5 publications

(6 reference statements)

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“…The lowest binding free energy is the main parameter to determine the binding stability between ligand and protein. This also showed that the ligand interaction with the receptor was more stable due to the decreased binding free energy value [12]. In addition, selection of the best poses for docking results was also carried out using root mean square deviation (RMSD).…”

Section: Molecular Dockingmentioning

confidence: 99%

“…Thus, compound 3 predicted to be active compounds. The lowest binding free energy and lowest RMSD value of this molecule, which may presumably cause compound 3 to has better binding affinity compare to other compounds [14]. Superimposition is binding method that showed several residues play an important role in determine binding interactions for all ligands.…”

Section: Molecular Dockingmentioning

confidence: 99%

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Estimation of Hydrazone Derivative Compounds as Anti-Bacterial Agents Against Staphylococcus aureous Through Molecular Docking and Self Consisted Field

Frimayanti¹,

Octaviani²,

Wulandari³

et al. 2023

Trends Sci

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Molecular docking is an important computational method for drug design. It can be used to predict the binding interaction of receptor with the ligand. Hydrazone were reported as chemical compounds with =CH-N-NH group. In addition, hydrazone derivative compounds were also reported have various activities, such as antibacterial agents against Staphylococcus aureus. S. aureus is a very serious problem because this bacteria is increasingly resistant to various types of antibiotics (multidrug resistance). S. aureus is also having extraordinary adaptability thus, it can be resistant to many antibiotics. The purpose of this study is to predict whether the hydrazone compounds were active as anti-bacterial agents and also to ensure that the binding interaction is stable before and after docking calculation. Molecular docking research was conducted using the protein target 1N67 (PDB ID), which was derived from the crystallographic structure of hydrazone derivative chemicals. Four hydrazone derivative substances were docked to the protein in this investigation with grid boxes along x, y, and z radii of 67, 86 and 66, respectively. The positive control was chloramphenicol. Self-Consisted Field (SCF) was calculated using AM1 as basis set and molecular dynamic simulation was performed using CHARMM27 force field. The results showed that from 4 tested compounds, only compound 3 with the binding free energy of −6.535 kcal/mol was estimated as active agent against S. aureus. This compound showed very good potential to be an anti-bacterial with the lowest binding free energy value with the highest stability level. HIGHLIGHTS Due to in silico study such as molecular docking, molecular dynamic simulation is an important computational method for drug design. It can be used to predict the binding orientation of small molecule drug candidates to their protein targets. In addition, docking is also can be applied to predict small molecule affinity and activity. Thus, molecular docking has an important role in drug discovery and rational design The ligand interaction with the receptor was more stable due to the decreased binding free energy value The lowest binding free energy and lowest RMSD value of this molecule, which may presumably cause compound 3 to has better binding affinity compare to other compounds GRAPHICAL ABSTRACT

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Section: Molecular Dockingmentioning

confidence: 99%

Section: Molecular Dockingmentioning

confidence: 99%

Estimation of Hydrazone Derivative Compounds as Anti-Bacterial Agents Against Staphylococcus aureous Through Molecular Docking and Self Consisted Field

Frimayanti¹,

Octaviani²,

Wulandari³

et al. 2023

Trends Sci

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show abstract

“…A grid box of the protein structure was then achieved with a grid spacing of 1 Å, dimensions of 31 x 25 x 35 points along the x, y, and z-axes, and centered on the protein active site. Docking was performed using Autodock vina software packages (Frimayanti et al, 2021).…”

Section: Molecular Dockingmentioning

confidence: 99%

Synthesis and Molecular Docking Study of 4-(3-(2-Chlorophenyl)-5-(2-Methoxyphenyl)-4,5-Dihydro-1H-Pyrazol-1-yl) Benzenesulfonamide as Antibreast Cancer Agent

Putri

Herfindo²,

Guntur

et al. 2021

ALCHEMY J.Pen.Kim

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Breast cancer is a disease in which cells in the breast tissue change and divide in an uncontrolled way. Pyrazoline is a promising agent reported against cancer. In this work, we have synthesized pyrazoline 4-(3-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl) benzenesulfonamide (EMP-1). The reaction was successfully carried out in one-pot three components from 2-chloroacetophenone, 2-methoxybenzaldehyde, and 4-hydrazinylbenzenesulfonamide as starting materials. The reaction was conducted by assisting the irradiation of Monowave 50 (Anton-Paar) with a high yield of 91%. Its potential anti-breast cancer was investigated by molecular docking and dynamic studies. The molecular docking study showed that EMP-1 had binding energy of -7.17 kcal/mol. The spatial arrangement of EMP-1 was similar to the positive control of doxorubicin. These results indicate that EMP-1 compound potentially developed as anti-breast cancer.

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“…Based on our previous research, the in vitro assay revealed that one of 1,5-benzothiazepine derivatives i.e. MA9 exhibited an enhanced biological activity compared to doxorubicin (the common agent for treatment of breast cancer 11 ).…”

Section: Introductionmentioning

confidence: 99%

In silico analysis approach for screening new agents for breast cancer inhibitors based on 1,5-benzothiazepine

Frimayanti¹,

Yaeghoobi²,

Namavar³

et al. 2022

Pharm Sci Asia

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Combination of similarity searching with docking and molecular dynamic simulations were performed. In this study, chalcone-based 1,5-benzothiazepine compound (i.e. MA9) was used as parent compound, since it exhibits potential enhancement and improvement of biological activity over doxorubicin (i.e. the common agent for cancer treatment). The main aim of this study was to explore a new potential inhibitor against breast cancer from a large database. To study this effect, several computational approaches were applied. Initially, seven compounds were observed according to the Euclidean distance and Tanimoto coefficient. Parent compound and all these seven compounds were docked into 1T46 protein active site. Docking results reported that ZINC4377306 and ZINC4377309 have exhibited binding free energy of -6.75 and -6.49 kcal/mol, respectively. In addition, they showed the binding interaction through hydrogen bond, van der Waals and other interactions with the notable residues around the active site. Both compounds were stable during the molecular dynamic simulation. Thus, ZINC4377306 and ZINC4377309 can be used as new potential agents against breast cancer as an early stage in drug discovery process.

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Insight on the In Silico Study and Biological Activity Assay of Chalcone-Based 1, 5-Benzothiazepines as Potential Inhibitor for Breast Cancer MCF7

Cited by 11 publications

References 5 publications

Estimation of Hydrazone Derivative Compounds as Anti-Bacterial Agents Against Staphylococcus aureous Through Molecular Docking and Self Consisted Field

Estimation of Hydrazone Derivative Compounds as Anti-Bacterial Agents Against Staphylococcus aureous Through Molecular Docking and Self Consisted Field

Synthesis and Molecular Docking Study of 4-(3-(2-Chlorophenyl)-5-(2-Methoxyphenyl)-4,5-Dihydro-1H-Pyrazol-1-yl) Benzenesulfonamide as Antibreast Cancer Agent

In silico analysis approach for screening new agents for breast cancer inhibitors based on 1,5-benzothiazepine

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