Spectroscopic, quantum mechanical, electronic excitation properties (Ethanol solvent), DFT investigations and molecular docking analysis of an anti-cancer drug Bendamustine

Ramana, P. Venkata; Sundius, Tom; Muthu, S.; Mouli, K. Chandra; Krishna, Y. Rama; Prasad, K. Venkata; Devi, R. Niranjana; Irfan, Ahmad; Santhamma, C.

doi:10.1016/j.molstruc.2021.132211

Cited by 28 publications

(12 citation statements)

References 45 publications

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“…NLO is in the limelight for the latest research since they are employed in many optical devices and modern technologies such as communication, sensors, and so on [ 38 ]. The μ (dipole moment), α and β values are listed in Table 6 and the results are compared with the prototype urea [ 39 ]. The μ of MN, MNCS and MNZS are found to be 0.30597, 1.56193 and 2.0658 D. The β of MN, MNCS and MNZS are found to be 1.204178587 × 10 −30 , 28.462235 × 10 −30 and 4.8897707 × 10 −30 e.s.u.…”

Section: Findings and Discussionmentioning

confidence: 99%

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

Mahalakshmi,

Vetrivelan

et al. 2023

Heliyon

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Section: Findings and Discussionmentioning

confidence: 99%

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

Mahalakshmi,

Vetrivelan

et al. 2023

Heliyon

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“…[20][21]. The C = O mode is designated as a frequency band of 1772, 1732, 1708 and 1695 cm − 1 in Thalidomide's infrared spectrum [22].…”

Section: Ft-ir Spectrum Analysis Of Thalidomidementioning

confidence: 99%

An investigation of the anti-cancer drugs imatinib and thalidomide was conducted using analytical spectroscopy and molecular docking techniques

Ramana,

Krishna,

Mouli

2024

Preprint

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Cancer stands as one of the most devastating illnesses in contemporary society, leading to a considerable number of fatalities annually. Effectively managing the disease has been a challenge, partly due to the diverse variants of the disease prevalent in different parts of the world. Despite these challenges, scientific advancements have led to the development of various drugs and diagnostic techniques tailored for specific cancers, offering partial solutions in the quest for a cure. The ongoing exploration of cancer's medical ramifications remains a captivating and vital area of interest, even in light of the extensive efforts expended in scientific research over the years. In this significant study, the research focuses on exploring specific vibrational patterns of Imatinib and Thalidomide through standard FT-IR spectroscopic studies and molecular docking computations. The investigation successfully pinpointed precise atomic-level interactions between the anti-cancer agent Imatinib and the target proteins, namely Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1, and the cancerous drug Thalidomide and Cereblon Isoform 4 protein. To understand the molecule's bioactivity and the transfer of charges between its outermost orbitals, the UV-Vis spectra of the drugs were scrutinized. Quantum mechanical energy-wavelength conversions were employed to assess the appropriate energy gaps. Moreover, the molecular docking analyses involving Imatinib and Thalidomide and the corresponding respective binding proteins provided crucial insights, including binding affinity, RMSD (Root Mean Square Deviation), types of interactions established as well as the unique pathways that the agent and receptors have developed. The revelations in comprehending the behaviour of anticancer agents represent invaluable contributions to the advancement of our understanding in the field. These findings not only enhance the efficacy of existing treatments but also play a pivotal role in steering the development of pioneering anticancer drugs. The significance of such discoveries cannot be overstated, as they contribute substantially to the ongoing progress in cancer research, offering promising avenues for the improvement of therapeutic interventions and the eventual development of more effective and targeted anticancer medications.

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“…Both of the TPGPPT and KGPAC were also stably connected with p53 Y220C by conventional hydrogen bonds with minimum binding energy −4.53 and − 2.83 kcal mol −1 (Table S2), which is consistent with the work reported by Sundius and coworker. 38 Among them, TPGPPT formed five conventional hydrogen bonds with the residue Thr 140, Glu 198 and His 115 at distances of 2.22 Å, 2.00 Å, 1.62 Å, 1.86 Å and 1.90 Å; KGPAC formed four conventional hydrogen bonds with Glu 198, Asn 235 and Ser 185 residues of p53 Y220C at distances of 1.72 Å, 1.87 Å, 2.06 Å and 2.09 Å (Table 2, Fig. 8).…”

Section: Identification Of Pqkpsmentioning

confidence: 99%

Porcupine quills keratin peptides induces G0/G1 cell cycle arrest and apoptosis via p53/p21 pathway and caspase cascade reaction in MCF‐7 breast cancer cells

Wang,

Xu,

Huang

et al. 2023

J Sci Food Agric

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BACKGROUNDPorcupine quills, a by‐product of porcupine pork, are rich in keratin, which is an excellent source of bioactive peptides. The objective of this study was to investigate the underlying mechanism of anti‐proliferation effect of porcupine quills keratin peptides (PQKPs) on MCF‐7 cells.RESULTSResults showed that PQKPs induced MCF‐7 cells apoptosis by significantly decreasing the secretion level of anti‐apoptosis protein Bcl‐2 and increasing the secretion levels of pro‐apoptosis proteins Bax, cytochrome c, caspase 9, caspase 3 and PARP. PQKPs also arrested the cell cycle at G0/G1 phase via remarkably reducing the protein levels of CDK4 and enhancing the protein levels of p53 and p21. HPLC‐MS/MS analysis identified nine peptides with molecular weights less than 1000 Da in PQKPs. Molecular docking results showed that TPGPPT and KGPAC identified from PQKPs could bind with p53 mutant and Bcl‐2 protein by conventional hydrogen bonds, carbon hydrogen bonds and van der Waals force. Furthermore, the anti‐proliferation impact of synthesized peptides (TPGPPT and KGPAC) was shown in MCF‐7 cells.CONCLUSIONThese findings indicated that PQKPs suppressed the proliferation of MCF‐7 breast cancer cells by triggering apoptosis and G0/G1 cell cycle arrest. Moreover, the outcome of this study will bring fresh insights into the production and application of animal byproducts.This article is protected by copyright. All rights reserved.

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Spectroscopic, quantum mechanical, electronic excitation properties (Ethanol solvent), DFT investigations and molecular docking analysis of an anti-cancer drug Bendamustine

Cited by 28 publications

References 45 publications

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

An investigation of the anti-cancer drugs imatinib and thalidomide was conducted using analytical spectroscopy and molecular docking techniques

Porcupine quills keratin peptides induces G0/G1 cell cycle arrest and apoptosis via p53/p21 pathway and caspase cascade reaction in MCF‐7 breast cancer cells

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