Ex vivo binding studies of the anti-cancer drug noscapine with human hemoglobin: a spectroscopic and molecular docking study

2021 ◽  
Author(s):  
Heerak Chugh ◽  
Pramod Kumar ◽  
Neeraj Kumar ◽  
Rajesh K. Gaur ◽  
Gagan Dhawan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ex Vivo ◽  
Docking Study ◽  
Cancer Drug ◽  
Stable Complex ◽  
Human Hemoglobin ◽  
Binding Studies ◽  
Molecular Docking Study ◽  
Hemoglobin A ◽  
Anti Cancer

Noscapine binds human hemoglobin spontaneously forming a stable complex that affects noscapine's ADMET profile, bioavailability and toxicity.

scholarly journals Anti-Cancer, Anti-Osteoporosis, and Molecular Docking Studies of Novel Chalcone and Epoxy Chalcone

2021 ◽  
Vol 12 (5) ◽  
pp. 6668-6685
Keyword(s):  
Cell Cycle ◽  
Molecular Docking ◽  
Cell Cycle Arrest ◽  
Docking Study ◽  
Docking Studies ◽  
Stable Complex ◽  
Molecular Docking Study ◽  
Cycle Arrest ◽  
Anti Cancer ◽  
Induced Apoptosis

Cancer is a leading cause of death worldwide. Osteoporosis is a bone condition that causes the bones to become porous and lose density. Discovering, searching, and develop for a drug against cancer and at the same time preventing osteoporosis is very important. Chalcone and epoxy have an interest as potential drug candidates due to their easy synthesis. The present study target compounds were screened for potential anti-cancer against different cell lines (HepG2, MDA-MB-231, A375, A549, MCF-7, and HCT116) and anti-osteoporosis against cell line (MC3T3-E1). A new series of compounds evaluation by MTT assay to determine the IC50, and study apoptosis and docking study. The most potent activities were the effects of the compounds CH2, CH3, and CH4 on the MDA-MB-231 cells and those of the compounds CH7 and CH9 on the HepG2. The CH7 compound proved non-cytotoxic but was antiproliferative and caused cell cycle arrest at the G0/G1 and G2/M phases. Also, the CH7, CH9, and E1 compounds displayed excellent anti-osteoporosis activity. The docking analysis showed good binding energy. The compounds CH2, CH3, and CH4 exhibited activity towards MDA-MB-231 cells and CH7 against HepG2, with induced apoptosis and cell cycle arrest, others compounds showed no significant cytotoxic activity. While compounds CH7, CH8, CH9, and E1 showed good toxicity against MC3T3-E1. The molecular docking study revealed that there was evidence of good interactions and the most stable complex for inhibition.

scholarly journals Virtual screaning of anticancer efficacy of phloretin against apoptotic targets – An In Silico molecular docking study

2021 ◽  
pp. 152-160
Author(s):  
Thangavelu Ranjanamala ◽  
Vanmathiselvi Krishanan ◽  
Ramanatha Shreemaya ◽  
Sundarajan Nagarajan Rajeswari ◽  
Casimeer C Sangeetha ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Molecular Docking ◽  
Nitric Oxide Synthase ◽  
Carbonic Anhydrase ◽  
Caspase 3 ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Carbonic Anhydrase I ◽  
Anti Cancer ◽  
Oxide Synthase

Recent advances demonstrate phytochemicals to be a potent anticancer therapeutic agent as various anti-cancer targets. This study depicts the anti-cancer potential against certain crucial common cancer targets leading to cancer cell proliferation and survival. The main objective of this study is to study the anti-cancer potential of phloretin against certain cancer targets. Ligand analysis was performed and Phloretin was chosen as the experimental ligand and Bcl-2, NF Kappa B, Carbonic anhydrase I (CA-1), Inducible Nitric Oxide Synthase (iNOS), Endothelial Nitric oxide synthase (eNOS), Caspase 3, and Caspase 9 proteins were chosen as targets. Induced fit molecular docking was performed by the use of Glide 6.5 software (Schrodinger - 2015). The docked poses were further evaluated based on binding energy, Conformational changes, and the amino acid residues involved in the protein-ligand interaction. The docking results depicted that phloretin showed notable binding affinity especially with carbonic anhydrase I, ENOS, and INOS. It also showcased significant potential against Caspase 3 and NF Kappa, thereby showing its potential as an effective anti-cancer therapeutics. During this study, the Inhibitory potential of Phloretin was studied as a result of this molecular docking study. This Insilico study revealed the binding efficiency of phloretin against the aforementioned targets. In vitro analysis is required for further validation of this data.

scholarly journals Synthesis, Computational studies, DNA-binding and cytotoxicity of 4-Thiazolidonone-cyclopropyl hybrid

2021 ◽  
Author(s):  
MD MUSHTAQUE ◽  
Fernando Avecilla ◽  
Mariyam Jahan ◽  
Irfan Ahmad ◽  
Mohd Saeed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Computational Study ◽  
Docking Study ◽  
Moderate Activity ◽  
Binding Studies ◽  
Molecular Docking Study ◽  
Spectral Techniques ◽  
Ct Dna

Abstract A derivative of 4-Thiazolidinone derivative endowing cyclopropyl ring substituted at 3-nitrogen positioned was synthesized that was further evaluated against cancerous cell lines MCF-7. The structure of synthesized compound (6) was well characterized by different spectral techniques such as FT-IR, UV-Visible, 1H-NMR, 13C-NMR and mass spectrophotometer. X-ray single crystal structure and Computational study (DFT) study revealed that compound (6) adopted (2Z, 5Z)-configuration. Preliminary In vitro study suggested that compound (6) displayed moderate activity bearing IC50(161.0 μM). The DNA binding studies (Ct-DNA) with compound (6) was performed. The study suggested that bound with DNA exhibiting binding constant Kb = 3.3 x 104 LMol-1). Furthermore, the binding study was complemented by Molecular docking possessingDNA binding studies (Ct-DNA) were performed. Final compound (6) exhibited moderate cytotoxicity effect (IC50 = 161.0 μM) and DNA binding ability (Kb = 3.3 x 104 LMol-1). The experimental findings were completed by molecular docking study.

Esterase activity and interaction of human hemoglobin with diclofenac sodium: A spectroscopic and molecular docking study

2020 ◽  
Vol 33 (8) ◽  
Author(s):  
Neeraj Dohare ◽  
Md. Abrar Siddiquee ◽  
Mehrajud din Parray ◽  
Amit Kumar ◽  
Rajan Patel
Keyword(s):  
Molecular Docking ◽  
Esterase Activity ◽  
Diclofenac Sodium ◽  
Docking Study ◽  
Human Hemoglobin ◽  
Molecular Docking Study

Evaluation of Selected Natural Compounds for Cancer Stem Cells Targeted Anti-cancer Activity: A Molecular Docking Study

2016 ◽  
Vol 15 (4) ◽  
pp. 1-21 ◽  
Author(s):  
Karthika Mayan ◽  
Sameera Samarakoon ◽  
Kamani Tennekoon ◽  
Asitha Siriwardana ◽  
José Valverde
Keyword(s):  
Stem Cells ◽  
Molecular Docking ◽  
Cancer Stem Cells ◽  
Docking Study ◽  
Natural Compounds ◽  
Molecular Docking Study ◽  
Anti Cancer ◽  
Cancer Activity

A New Synthesis of Poly Heterocyclic Compounds Containing [1,2,4]triazolo and [1,2,3,4]tetrazolo Moieties and their DFT Study as Expected Anti-cancer Reagents

2020 ◽  
Vol 17 (3) ◽  
pp. 211-223
Author(s):  
El-sayed M. Abdelrehim ◽  
Doaa S. El-Sayed
Keyword(s):  
Molecular Docking ◽  
Cancer Treatment ◽  
Heterocyclic Compounds ◽  
Active Sites ◽  
Theoretical Calculations ◽  
Docking Study ◽  
Geometrical Parameters ◽  
Computational Studies ◽  
Molecular Docking Study ◽  
Anti Cancer

Background: 2-amino-3-cyanopyridines are good starting reagents that have been used in synthesis of many heterocyclic compounds such as pyridopyrimidines, [1,2,4]triazolo and [1,2,3,4] tetrazolo derivatives which have biological activities as anti-microbial and cytotoxic activities. Meanwhile [1,2,4]triazolo and [1,2,3,4]tetrazolo derivatives are well known to possess many physiological activities, such as anticancer , antifungal, muscle relaxant, hypnotic, anti-inflammatory, diuretic and antihypertensive activities. A broad class of heterocyclic compounds has been studied to demonstrate their biological activity on the structures of DNA and RNA. Several of important functions make Tankyrases acts as targets in potential drug. Objective: The article focuses on synthesis of [1,2,4]triazolo and [1,2,3,4]tetrazolo derivatives and their theoretical calculations that suggest they are anti-cancer substances. Materials and Methods: DFT and computational studies were performed on the structural properties of experimental molecules experimentally, and significant theoretical calculations were performed based on density functional theory (DFT) with Becke’s three-parameter exchange function21-22 of correlation functional Lee Yang Parr (B3LYP) with the basis set 6-31G (d,p) using Gaussian 03 software23. Geometrical parameters of the optimized structures were calculated and also the charge on each atom (Mulliken charge). Chemcraft program24 was used to visualize the optimized structure and ChemBio3D ultra 12.0 was used to visualize the highest occupied and lowest unoccupied molecular orbitals. Results: Preliminary screening in five studied ligands acts as inhibitors for different active sites along the target. The molecular docking study also revealed that the compound 6c was the most effective compounds in inhibiting Tankyrase I enzyme (2rf5), this result can help strongly in inhibition of carcinogenic cells and cancer treatment. Conclusion: We have described a new practical cyclocondensation synthesis for a series of [1,2,4]triazolo[4,3- c]pyrido[3,2-e] pyrimidine and pyrido[2',3':4,5] pyrimido[6,1-c][1,2,4] triazine from 2-amino-3-cyano-4.6- diarylpyridines. Also polyheterocyclic compounds containing [1,2,4]triazolo and [1,2,3,4]tetrazolo moieties were also synthesized through the reactions of 3-hydrazino-8,10-diaryl [1,2,4]triazolo[4,3-c]pyrido[3,2- e]pyrimidine with both formic acid and the formation of diazonuim salt respectively. Newly synthesized heterocycles structures were confirmed using elemental analysis, IR, 1H-NMR, 13C-NMR and mass spectral data. DFT and computational studies were carried out on five of the synthesized poly heterocyclic compounds to show their structural and geometrical parameters involved in the study. Molecular docking using Tankyrase I enzyme as a target showed how the studied heterocyclic compounds act as a ligand interacting most of active sites on Tankyrase I with a type of interactions specified for H-bonding and VDW. We investigated that the five studied ligands act as inhibitors for different active sites along the target. The molecular docking study also revealed that the compound 6c was the most effective compounds in inhibiting Tankyrase I enzyme (2rf5), this result can help strongly in inhibition of carcinogenic cells and cancer treatment.

scholarly journals In silico Assessment and Molecular Docking Studies of Some Phyto-Triterpenoid for Potential Disruption of Mortalin-p53 Interaction

Processes ◽  
2021 ◽  
Vol 9 (11) ◽  
pp. 1983
Author(s):  
Minh Quan Pham ◽  
Thuy Huong Le Thi ◽  
Quoc Long Pham ◽  
Le Thi Le ◽  
Huy Toan Dao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Transcriptional Activation ◽  
Docking Study ◽  
Docking Studies ◽  
Common Type ◽  
Inhibition Activity ◽  
Molecular Docking Study ◽  
Chemotherapy Drugs ◽  
Anti Cancer ◽  
Pharmacokinetic Properties

Human hepatocellular carcinoma (HCC), the most common type of liver cancer, represents the second most common cause of death from cancer worldwide. The high toxicity and side effects of some cancer chemotherapy drugs increase the demand for new anti-cancer drugs from natural products. Mortalin/mtHsp70, a stress response protein, has been reported to contribute to the process of carcinogenesis in several ways, including the inhibition of the transcriptional activation of p53. This study conducted a molecular docking study of 41 phyto triterpenes originated from Vietnamese plants for potential Mortalin inhibition activity. Nine compounds were considered as promising inhibitors based on the analysis of binding affinity and drug-like and pharmacokinetic properties.

A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory

2020 ◽  
Vol 19 (02) ◽  
pp. 2050006
Author(s):  
Sultan Erkan ◽  
Duran Karakaş
Keyword(s):  
Molecular Docking ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Cancer ◽  
Reorganization Energies ◽  
Experimental Values

Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and a good fit is obtained. IR spectra are calculated at B3LYP/LANL2DZ/6-31G(d) level in the gases phase. Calculated 1H-NMR chemical shift values of the mentioned complexes are compared with the experimental data and all chemical shifts are assigned to the respective atoms. The quantum chemical parameters such as absolute hardness ([Formula: see text]), absolute softness ([Formula: see text]) electronegativity ([Formula: see text]), chemical potential ([Formula: see text]) and electronic charges ([Formula: see text]) are calculated and are associated with the experimental anti-cancer properties of the related complexes. Nonlinear optic properties of the Ir1–Ir4 were investigated with the average linear polarizability ([Formula: see text]), the anisotropy of the polarizability ([Formula: see text]), first hyperpolarizability ([Formula: see text]) values. Hole transfer ([Formula: see text]), electron transfer integrals ([Formula: see text]), hole reorganization energies ([Formula: see text]) and electron reorganization energies ([Formula: see text]) are examined. In addition, molecular docking study was performed. It was found that the molecular docking results are similar to the experimental anti-cancer trend.

Synthesis and Evaluation of Cytotoxic Activity of Certain Benzo[h]chromene Derivatives

2020 ◽  
Vol 20 ◽  
Author(s):  
Samir M. Awad ◽  
Mosaad S. Mohamed ◽  
Marwa Abd El-Fattah Khodair ◽  
Rania H. Abd El-Hameed
Keyword(s):  
Spectral Analysis ◽  
Single Dose ◽  
Molecular Docking ◽  
Biological Activities ◽  
Docking Study ◽  
Tubulin Polymerization ◽  
Molecular Docking Study ◽  
Standard Drug ◽  
Anti Cancer ◽  
Tubulin Polymerization Inhibitors

Background: Benzo[h]chromenes attracted great attention because of their widespread biological activities including antiproliferate activity, and the discovery of novel effective anti-cancer agents is imperative. Objective: The main objectives to synthesize new benzo[h]chromene derivatives and some reported derivatives then testing all of them for their anti-cancer activities. Methods: The structures of the newly synthesized derivatives were confirmed by elemental and spectral analysis (IR, Mass, 1H-NMR and 13C-NMR). 35 compounds were selected by National Cancer Institute (NCI) for single dose testing against 60 cell lines and 3 active compounds were selected for 5-doses testing. Also, these 3 compounds were tested as EGFR-inhibitors; using sorafenib as standard, and Tubulin polymerization inhibitors using colchicines as standard drug; and molecular docking study for the most active derivative on these 2 enzymes was carried out. Results: Compounds 1a, 1c and 2b have the highest activities among all 35 tested compounds especially compound 1c. Conclusion: Compound 1c has promising anti-cancer activities compared to the used standards and may need further modification and investigations.

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