Molecular Docking, Dynamics Simulation, And in Silico DFT Studies Of Bromo [1,4] Benzodiazepine Derivatives Are Efficient Ways to Prevent Skin Cancer

Abstract

Studies have revealed that the most common kind of cancer in the world is skin cancer.  Unrepaired deoxyribonucleic acid (DNA) in skin cells can cause genetic abnormalities or mutations that lead to skin cancer. Early detection is crucial because skin cancer is more treatable in its early stages and tends to gradually spread to other areas of the body. Early detection of signs of skin cancer is essential due to the high mortality, increasing morbidity and expensive medical care of the disease. The present study used ligand and structure-based analysis to calculate the interaction between bromo [1,4] benzodiazepine derivatives and 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for Cancer. Qikprop revealed that the structures of several antiviral drugs were identical to those of bromo[1,4] benzodiazepine derivatives (1a-1j). bromo [1,4] benzodiazepine derivatives were employed in an in silicodocking experiment, DFT calculations and simulation techniques on skin cancer with PDB ID 2VCI, using Schrodinger Maestro 12.4. Each ligand's interaction was studied, and the potential imperative energy was calculated. In summary, a high potency against skin cancer as observed for the derivative of bromo [1,4] benzodiazepine derivatives with the best binding energy.