scholarly journals Role of reported anti-cancer heterocyclic rings in enhancing the binding mechanism of folate derived compounds with folate alpha-receptor via molecular docking, molecular dynamic, and MM-PBSA

2020 ◽  
Author(s):  
Habibah A Wahab ◽  
Mohammad Gasem Al-Thiabat ◽  
Fadi G. Saqallah ◽  
Amirah Mohd Gazzali
Keyword(s):  
Molecular Docking ◽  
Molecular Dynamic ◽  
Binding Mechanism ◽  
Anti Cancer

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 Graphene: the magic carbon derived biological weapon for human welfare

2021 ◽  
pp. 9-17
Author(s):  
Arnob Chakrovorty ◽  
◽  
Banani Bhattacharjee ◽  
Rishita Dey ◽  
Asmita Samadder ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Disease Management ◽  
Chemical Form ◽  
Biological Weapon ◽  
Therapeutic Tool ◽  
Human Welfare ◽  
Etiologic Role ◽  
Anti Cancer ◽  
Drug Designing

Graphene plays an etiologic role for the new edge drug designing in the area of therapeutic management of myriads of diseases. Several researchers have experimentally validated the use of graphene and its derivative either in chemical form or in their nano-form to provide a longer and better life to the patients suffering from cancer, diabetes, etc. In this review, we have tried to focus on the literature to understand molecular docking-based role of graphene as an anti-cancer and anti-diabetic therapeutic tool which is very pertinent in the extensive arena of pharmacology, from pharmacovigilance to pharmacodynamics and kinetics, that ameliorates and concords with the modern scientific approaches of disease management.

Molecular Docking Based Study and Analysis of Phytochemicals with TNF-α in Search of Anti-Inflammatory and Anticancer Agents

2020 ◽  
Vol 5 (2) ◽  
pp. 109-112
Author(s):  
Debjani Dasgupta ◽  
Manan Desai ◽  
Shubham Waichal ◽  
Pramodkumar P. Gupta
Keyword(s):  
Molecular Docking ◽  
Ferulic Acid ◽  
Anticancer Agents ◽  
Mode Of Action ◽  
Docking Studies ◽  
Tnf Α ◽  
Anti Cancer ◽  
Anti Inflammatory ◽  
Vinyl Phenol

This study has investigated the possible mode of action of several phytochemicals known to possess anti-inflammatory and anti-cancer properties. It was found by molecular docking studies that ferulic acid, gallic acid, pcoumaric acid, vanillin, myrecene, 4-vinyl phenol and catechol interacted with the binding sight of TNF-α which is the chief regulator of inflammation. This study suggest a possible role of these phytochemicals as anticancer and anti-inflammatory agents.

Resveratrol: A new potential therapeutic agent for melanoma?

2019 ◽  
Vol 26 ◽  
Author(s):  
Mohamad Hossein Pourhanifeh ◽  
Kazem Abbaszadeh-Goudarzi ◽  
Mohammad Goodarzi ◽  
Sara G.M. Piccirillo ◽  
Alimohammad Shafiee ◽  
...  
Keyword(s):  
Quality Of Life ◽  
Therapeutic Agent ◽  
Current Knowledge ◽  
Treatment Resistance ◽  
Anti Cancer ◽  
Apoptosis Inducer ◽  
Life Threatening ◽  
First Time

: Melanoma is the most life-threatening and aggressive class of skin malignancies. The incidence of melanoma has steadily increased. Metastatic melanoma is greatly resistant to standard anti-melanomatreatments such as chemotherapy, and 5-year survival rate of cases with melanoma who have metastatic form of disease is less than 10%. The contributing role of apoptosis, angiogenesis and autophagy in the pathophysiology of melanoma has been previously demonstrated. Thus, it is extremely urgent to search for complementary therapeutic approachesthat couldenhance the quality of life of subjects and reduce treatment resistance and adverse effects. Resveratrol, known as a polyphenol component present in grapes and some plants, has anti-cancer properties due to its function as an apoptosis inducer in tumor cells, and anti-angiogenic agent to prevent metastasis. However, more clinical trials should be conducted to prove resveratrol efficacy. : Herein, for first time, we summarize current knowledge of anti-cancerous activities of resveratrol in melanoma.

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