Towards Computational Prediction of Anti-Cancer Activity: Making Connection between IC50 Values and Metal−Ligand Interaction Energies in some NHC Complexes of Groups 10 and 11

2021 ◽  
pp. 117310
Author(s):  
Bahareh Naderizadeh ◽  
Mehdi Bayat ◽  
Mohammad Ranjbaran ◽  
Sadegh Salehzadeh
Keyword(s):  
Computational Prediction ◽  
Interaction Energies ◽  
Ligand Interaction ◽  
Anti Cancer ◽  
Ic50 Values ◽  
Cancer Activity ◽  
Metal Ligand ◽  
Complexes Of Groups

scholarly journals Molecular docking and molecular dynamic simulation of phytochemical derived compounds as potential anti cancer agent against tyrosine kinase

2021 ◽  
pp. 11-25
Author(s):  
Siddharth Bhatt ◽  
Dhara Patel ◽  
Sharav Desai ◽  
Dhananjay Meshram
Keyword(s):  
Molecular Docking ◽  
Tyrosine Kinase ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Carnosic Acid ◽  
Potential Candidate ◽  
Ligand Interaction ◽  
Anti Cancer ◽  
Cancer Activity

There is a continuous requirement to develop novel, safe, effective and affordable anti-cancer drugs because Cancer is a serious disease at current situation. A huge number of patients die annually due to cancer disease.  Phytochemical are the secondary metabolites of medicinal plants and significantly used in conventional cancer research.  Bioactive phytochemical is favored as they claim differentially on cancer cell only without altering normal cell. Carcinogenesis is an intricate process and includes multifold signaling procedures. Phytochemical are pleiotropic in nature, function and target these events in multiple manners so they are considered as most appropriate candidate for drug development. The aim of the present research was to find out the anti-cancer activity of the phytochemical constituents through computer aided drug design approach. In this experiment, we have find total 42 natural compounds with anti-cancer activity against the cancer target 1QCF tyrosine kinase. The data set comprising of phytochemical compounds was used for virtual screening and molecular docking in PyRx software. Along with screened compound, hit compound Carnosic acid was further docked to confirm the binding mode and confirmed the effective inhibition of 1QCF and anticancer activity. Molecular dynamic simulation studies were done to confirm the stability of the protein and ligand complex during a simulation. Parameters like RMSD, RMSF, and radius of gyration were experiential to understand the fluctuations. Protein-ligand interaction studies also expose that enough hydrogen and hydrophobic bonds are present to validate our results. Our study suggests that the potential use of Carnosic acid can come out as a potential candidate and in turn prevent cancer.

scholarly journals SYNTHESIS, CHARACTERIZATION AND CYTOTOXIC ACTIVITY OF Pt(II)COMPLEX OF CAMPHOR 4-METHYL THIOSEMICARBAZONE

2018 ◽  
Vol 56 (2A) ◽  
pp. 75-80
Author(s):  
Phan Thi Hong Tuyet
Keyword(s):  
Cytotoxic Activity ◽  
Cancer Cells ◽  
1H Nmr ◽  
Biomedical Application ◽  
Molecular Formula ◽  
Hep G2 ◽  
Anti Cancer ◽  
Ic50 Values ◽  
Cancer Activity

The new complex of Pt(II) with camphor 4-methyl thiosemicarbazone was synthesized and characterized by means of MS, 1H-NMR and IR spectroscopes. Results show that, the molecular formula of new Pt(II) complex is [Pt(C12H20N3S))2]. The Pt(II) complex is of four coordinate. The result of in vitro anti-cancer activity of the complex has shown that the complex of Pt(II) with camphor 4-methyl thiosemicarbazone exhibit inhibitor on Hep-G2 and RD cancer cells with IC50 values of 7.74 and 7.61 µg.mL-1. These results indicated a potential of new Pt(II)complex in biomedical application.

scholarly journals Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data

2021 ◽  
Vol 14 (1) ◽  
pp. 38-50
Author(s):  
Martin Breza
Keyword(s):  
Linear Relation ◽  
Quantum Chemical ◽  
Atomic Charges ◽  
Interaction Energies ◽  
Statistical Parameters ◽  
Ligand Interaction ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Metal Ligand ◽  
Nanoparticles Toxicity

Abstract The relation between copper atomic charges and metal-ligand interaction energies obtained by PM6 and DFT-B3LYP methods for cytotoxicity prediction of model rutile nanoparticles [Ti40O124H81]7–, [Ti7O28H26]2–, [Ti2O10H10]2–, [Ti7O30H30]2– and their Cu(II) complexes is investigated. Except for Mulliken charges, very good statistical parameters were obtained for the linear relation between the results obtained by both methods if standard accuracy of quantum-chemical calculations is achieved.

ANTICANCER EFFECT OF UVARIA GENUS

2014 ◽  
pp. 98-101
Author(s):  
Thi Bich Hien Le ◽  
Viet Duc Ho ◽  
Thi Hoai Nguyen
Keyword(s):  
Biological Activities ◽  
Current Trend ◽  
Healthcare Systems ◽  
Chemical Compositions ◽  
Cancer Therapies ◽  
Pharmacological Effects ◽  
Anticancer Effect ◽  
Anti Cancer ◽  
Tropical Areas ◽  
Cancer Activity

Nowadays, cancer treatment has been a big challenge to healthcare systems. Most of clinical anti-cancer therapies are toxic and cause adverse effects to human body. Therefore, current trend in science is seeking and screening of natural compounds which possess antineoplastic activities to utilize in treatment. Uvaria L. - Annonaceae includes approximately 175 species spreading over tropical areas of Asia, Australia, Africa and America. Studies on chemical compositions and pharmacological effects of Uvaria showed that several compound classes in this genus such as alkaloid, flavonoid, cyclohexen derivaties, acetogenin, steroid, terpenoid, etc. indicate considerable biological activities, for example anti-tumor, anti-cancer, antibacterial, antifungal, antioxidant, etc. Specifically, anti-cancer activity of fractions of extract and pure isolated compounds stands out for cytotoxicity against many cancer cell lines. This study provides an overview of anti-cancer activity of Uvaria and suggests a potential for further studies on seeking and developing novel anti-cancer compounds. Key words: Anti-cancer, Uvaria.

Eremurus spectabilis, Rich Source of Isoorientin: Isolation, Quantification and Anti-Cancer Activity on SH-SY5Y Neuroblastoma Cells

2018 ◽  
Vol 14 (6) ◽  
pp. 578-585
Author(s):  
Esen Sezen Karaoglan ◽  
Gulsah Gundogdu ◽  
Mucahit Secme ◽  
Onur Senol ◽  
Fatma Demirkaya Miloglu ◽  
...  
Keyword(s):  
Neuroblastoma Cells ◽  
Rich Source ◽  
Anti Cancer ◽  
Cancer Activity
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