Vibrational spectral analysis of Sorafenib and its molecular docking study compared to other TKIs

Stăncioiu, Laurențiu; Gherman, Ana Maria Raluca; Brezeștean, Ioana; Dina, Nicoleta Elena

doi:10.1016/j.molstruc.2021.131507

Cited by 5 publications

(4 citation statements)

References 49 publications

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“…The IR spectra of pure SORA ( Fig. 2 a ) demonstrated the characteristic bands of C–O stretching (at 1123.10 cm −1 ), C–NH stretching (1641.13 cm −1 ), C = O stretching (at 1704.48 cm −1 ), CH stretching band for aliphatic CH (at 3073.21 cm −1 ), CH stretching band for aromatic CH (at 3293.67 cm −1 ), and OH bending (at 3332.29 cm −1 ) ( Caputo et al, 2023 , Stăncioiu et al, 2022 ). The spectra of pure PIP ( Fig.…”

Section: Resultsmentioning

confidence: 99%

Sorafenib and Piperine co-loaded PLGA nanoparticles: Development, characterization, and anti-cancer activity against hepatocellular carcinoma cell line

Alhudaithi,

Abul Kalam,

Binobaid

et al. 2024

Saudi Pharmaceutical Journal

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Section: Resultsmentioning

confidence: 99%

Sorafenib and Piperine co-loaded PLGA nanoparticles: Development, characterization, and anti-cancer activity against hepatocellular carcinoma cell line

Alhudaithi,

Abul Kalam,

Binobaid

et al. 2024

Saudi Pharmaceutical Journal

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“…The distribution of the conformers with the lowest values of the binding energy for each of the hundred runs for all twenty ligand-receptor systems is pictured in Figure S2 . Following the same steps described in our previous work [ 46 ], we consider this number to be large enough to allow us to characterize the antibiotics-PBPs systems from a combination of the predicted binding energy and geometrical specificity point of view.…”

Section: Resultsmentioning

confidence: 99%

Cheminformatics Study on Structural and Bactericidal Activity of Latest Generation β-Lactams on Widespread Pathogens

Gherman

Dina

Chiş

2022

IJMS

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Raman spectra of oxacillin (OXN), carbenicillin (CBC), and azlocillin (AZL) are reported for the first time together with their full assignment of the normal modes, as calculated using Density Functional Theory (DFT) methods with the B3LYP exchange-correlation functional coupled to the 6-31G(d) and 6-311+G(2d,p) basis sets. Molecular docking studies were performed on five penicillins, including OXN, CBC, and AZL. Subsequently, their chemical reactivity and correlated efficiency towards specific pathogenic strains were revealed by combining frontier molecular orbital (FMO) data with molecular electrostatic potential (MEP) surfaces. Their bactericidal activity was tested and confirmed on a couple of species, both Gram-positive and Gram-negative, by using the disk diffusion method. Additionally, a surface-enhanced Raman spectroscopy (SERS)—principal component analysis (PCA)-based resistogram of A. hydrophila is proposed as a clinically relevant insight resulting from the synergistic cheminformatics and vibrational study on CBC and AZL.

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“…All these data indicate that several compounds can produce effects on different cancer cell lines; however, their interaction with VEGF-R1, VEGF-R2, and VEGF-R3 is very confusing, perhaps due to differences in the chemical structure of each drug. To evaluate this hypothesis, the interactions of thirty-eight amino-nitrile derivatives with VEGF-R1 were determined using anticancer drugs such as cabozantinib [36], pazopanib [37], regorafenib [38] and sorafenib [39] as theoretical tools (▶Fig. 1) with the DockingServer program.…”

Section: Interaction Of Some Amino-nitrile Derivatives With Vascular ...mentioning

confidence: 99%

Interaction of Some Amino-Nitrile Derivatives with Vascular Endothelial Growth Factor Receptor 1 (VEGFR1) Using a Theoretical Model

et al. 2023

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Background Some studies indicate that the angiogenesis process is related to vascular endothelial growth factor, which can interact with endothelial cell surface receptors (VEGF-R1, VEGF-R2, and VEGF-R3); this biochemical process and other factors result in the promotion and growth of new blood vessels under normal conditions. However, some studies indicate that this phenomenon could also occur in cancer cells. It is important to mention that some amino derivatives have been prepared as VEGF-R1 inhibitors; however, their interaction with VEGF-R1 is not clear, perhaps due to different experimental approaches or differences in their chemical structure. Objective The aim of this study was to evaluate the theoretical interaction of several amino-nitrile derivatives (Compounds 1 to 38) with VEGF-R1. Methods The theoretical interaction of amino-nitrile derivatives with VEGF-R1 was carried out using the 3hng protein as the theoretical model. In addition, cabozantinib, pazopanib, regorafenib, and sorafenib were used as controls in the DockingServer program. Results The results showed different amino acid residues involved in the interaction of amino-nitrile derivatives with the 3hng protein surface compared with the controls. In addition, the inhibition constant (Ki) was lower for Compounds 10 and 34 than for cabozantinib. Other results show that Ki for Compounds 9, 10, 14, 27–29 and 34–36 was lower in comparison with pazopanib, regorafenib, and sorafenib. Conclusions All theoretical data suggest that amino-nitrile derivatives could produce changes in the growth of some cancer cell lines through VEGFR-1 inhibition. Therefore, these amino-nitrile derivatives could be a therapeutic alternative to treat some types of cancer.

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Vibrational spectral analysis of Sorafenib and its molecular docking study compared to other TKIs

Cited by 5 publications

References 49 publications

Sorafenib and Piperine co-loaded PLGA nanoparticles: Development, characterization, and anti-cancer activity against hepatocellular carcinoma cell line

Sorafenib and Piperine co-loaded PLGA nanoparticles: Development, characterization, and anti-cancer activity against hepatocellular carcinoma cell line

Cheminformatics Study on Structural and Bactericidal Activity of Latest Generation β-Lactams on Widespread Pathogens

Interaction of Some Amino-Nitrile Derivatives with Vascular Endothelial Growth Factor Receptor 1 (VEGFR1) Using a Theoretical Model

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