Spectroscopic and molecular docking studies on 1-Hydroxyanthraquinone: A potent ovarian cancer drug

2020 ◽  
Vol 1213 ◽  
pp. 128163 ◽  
Author(s):  
T. Valarmathi ◽  
R. Premkumar ◽  
A. Milton Franklin Benial
Keyword(s):  
Ovarian Cancer ◽  
Molecular Docking ◽  
Docking Studies ◽  
Cancer Drug ◽  
Molecular Docking Studies

scholarly journals QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line

2020 ◽  
Vol 52 (6) ◽  
pp. 475-494
Author(s):  
Hadiza Abdulrahman Lawal ◽  
Adamu Uzairu ◽  
Sani Uba
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cell Line ◽  
Docking Studies ◽  
Cancer Drug ◽  
Pharmacokinetic Analysis ◽  
Analysis Model ◽  
Molecular Docking Studies ◽  
Derivatives Of ◽  
Mcf 7

AbstractThe anti-proliferative activities of Novel series of 2-(4-fluorophenyl) imidazol-5-ones against MCF-7 breast cancer cell line were explored via in-slico studies which includes Quantitative structure–activity relationship QSAR, molecular docking studies, designing new compounds, and analyzing the pharmacokinetics properties of the designed compounds. From the QSAR analysis, model number one emerged the best as seen from the arithmetic assessments of (R2) = 0.6981, (R2adj) = 0.6433, (Q2) = 0.5460 and (R2pred) of 0.5357. Model number one was used in designing new derivative compounds, with higher effectiveness against estrogen positive breast cancer (MCF-7 cell line). The Molecular docking studies between the derivatives and Polo-like kinases (Plk1) receptor proved that the derivatives of 2-(4-fluorophenyl) imidazol-5-ones bind tightly to the receptor, thou ligand 24 and 27 had the highest binding affinities of −8.8 and − 9.1 kcal/mol, which was found to be higher than Doxorubicin with a docking score of −8.0 kcal/mol. These new derivatives of 2-(4-fluorophenyl) imidazol-5-ones shall be excellent inhibitors against (plk1). The pharmacokinetics analysis performed on the new structures revealed that all the structures passed the test and also the Lipinski rule of five, and they could further proceed to pre-clinical tests. They both revealed a revolution in medicine for developing novel anti-breast cancer drugs against MCF-7 cell line.

scholarly journals In Silico and In Vitro Synergistic Anticancer Effects of The Metformin-Lapatinib Combination By The Regulation of Apoptotic Biomarkers Expression In SKBR3 Cells

2021 ◽  
Author(s):  
Davood Neamati ◽  
Azam Khedri ◽  
Mohammad Aberomand ◽  
Ali-Asghar Hemmati ◽  
Ghorban Mohammadzadeh
Keyword(s):  
Molecular Docking ◽  
Caspase 3 ◽  
Hydrophobic Interactions ◽  
Combination Index ◽  
Docking Studies ◽  
In Vivo Studies ◽  
Cancer Drug ◽  
Breast Cancer Patients ◽  
Molecular Docking Studies ◽  
Apoptotic Death

Abstract We examined the effect of Metformin (MET) on Lapatinib (LAP)-induced apoptosis in SK-BR3 cells. The cell viability and cell death were measured by MTT assay and Annexin V-FITC/PIstaining, respectively. The mRNA expression of Bax, Bcl2, and P21 was determined by real-time PCR. The activity of caspase 3 and 9 was measured using an ELISA kit. The MET-LAP combination index (CI) was calculated using CompuSyn software. The molecular docking studies of LAP with Akt, AMPK, and HER2 were performed using Auto Dock 4.2.5.1. The strongest synergistic apoptotic death [combination index (CI) = 0.51] was obvious in MET 100 mM plus LAP 100 nM. The MET-LAP combination causes a more powerful apoptotic death (46%) compared to LAP 100 nM individually. The combination could significantly increase the expression of Bax and P21, as well as the activity of caspase 3 and 9, but decreased the expression of Bcl2. Moreover, the combination could significantly increase the level of AMPK in LAP 100 nM plus MET 30 mM and decreased the level of Akt in LAP 100 nM plus MET 40 mM. Molecular docking studies showed that LAP interacts with the active site amino acids of Akt, AMPK, and HER2 by hydrogen and hydrophobic interactions. MET-LAP combination induces more extensive apoptotic death than either drug alone in SKBR3 cells. MET-LAP combination may be considered as a valuable therapeutic intervention in breast cancer patients. However, further in-vivo studies are needed to assess the MET-LAP combination's practical value for induction of apoptosis and an anti-cancer drug.

scholarly journals in vitro DNA Binding, Anticancer and Molecular Docking Studies of New Sydnone Compounds

2021 ◽  
Vol 33 (9) ◽  
pp. 2082-2092
Author(s):  
Syed Lidia Hossain ◽  
Manoj Mathews ◽  
B.N.Veerabhadra Swamy ◽  
B. Kirankumar ◽  
C.V. Yelmaggad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Antiproliferative Activity ◽  
Caspase 3 ◽  
Apoptotic Cell ◽  
Docking Studies ◽  
Cancer Drug ◽  
Docking Score ◽  
Molecular Docking Studies

Sydnones have been a novel class of mesoionic compound due to versatility of their applications in various fields. Sydnone derivative have seen as an interesting structure grouped in the heterocyclic community, which is having regions of both positive and negative charges linked with a poly-heteroatomic system. This structural characteristic allows them to cross biological membranes and interact with biomolecules. Four sydnones namely 3-(4-decyloxybiphenyl-4′-yl) sydnone (MC-176), 3-(4-octyloxy-2,3-difluorobiphenyl-4′-yl) sydnone (MC-192), 3-(4-biphenyl-4′-yl) sydnone (MC-450) and 3-(4-butylbiphenyl-4′-yl) sydnone (MC-456) were evaluated for biophysical interactions between DNA and sydnones and antiproliferative activity. The UV-visible spectroscopic study indicates interaction between sydnone and dsDNA with a slight red and hypochromic shift in absorption spectra, which shows the intercalation mode of binding. The binding constant of DNA-Sydnone complexes were in the range from 1.4 × 104 M–1 to 7.1 × 104 M–1 for different sydnone compounds (MC-176, MC-192, MC-450, MC-456). FTIR spectra indicated that sydnone interaction with DNA occurs through base pairs and the phosphate backbone of the DNA. The cytotoxic and apoptotic effects of a sydnone derivatives on human cervical cancer (HeLa) and breast tumor (BT) 474 cancer cell lines were determined. The compounds possess antiproliferative activity in a concentration-dependent mode. The changes of morphological characteristic of cancer cells were determined by fluorescent staining techniques indicate the apoptotic cell death. The molecular docking studies of sydnone compounds with caspase 3 and EGF-TK showed better interactions (according to docking score) along with commercially available breast cancer drug molecule anastrozole. The docking score of sydnone molecules (MC-456, MC-450, MC-192 and MC-176) with EGF-TK enzyme were -6.44, -6.42, -5.46 and -4.53, respectively. The binding energy of anastrozole with EGF-TK was -6.41. As well Caspase 3 inhibition with sydnone compounds MC-456, MC-450, MC-192 and MC-176 were -6.09, -6.48, -5 and -3.49, respectively. The binding energy of anastrozole with caspase 3 was -6.24. All sydnone compounds were studied for ADME toxicity studies along with Lipinski rule of five to assess their drug likeness properties by in silico approach. MC-450 found to have good ADMET (absorption, distribution, metabolism, excretion and toxicology) properties among all the sydnone compounds. Thus, the present work indicates that these sydnone compounds would be a well prospective in developing anticancer medicines.

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