Modeling of NETROPSIN and PROFLAVIN molecules and their components in the презентация

Modeling of NETROPSIN and PROFLAVIN molecules and their components in the programm HyperChem Performed by student Д/м-19-1о Chuyanova a.d.

Physical-chemical and medical-biological properties of Netropsin (NT) and Proflavine (PF)

Building molecules of Netropsin (NT) and Proflavine (PF).

Optimization of molecules

Table 1. – Value optimization energy for molecules of NETROPSIN (NT) and PROFLAVINE (PF).

Comparison spatial forms of molecule in a vacuum, in a solution, in a complex

Plotting different properties of a molecule

Table 2. – Properties of molecules Netropsin (NT) and Proflavine (PF).

Analysis of molecular vibration, vibrational spectrum

Construction of complexes self- and heteroassociative molecules

Calculating the energy of hydrophobic interactions and studying the behavior dynamic of a molecular complex G1 = 31,509668 G2 = 7,655725 G3 = 28,54897 ΔGмм = G 3 – (G1 + G2) ΔGмм = 28,542897 - (31,509668 + 7,655725) = -10,622496

АAB = 269,77 Aо АAB = 269,77 Aо АA = 679,63 Aо АВ = 393,35 Aо ΔА = АAB - АA - АB ΔА = 269,77 – 679,63 – 393,35 = -803,21 (Ао)

ΔGВДВ = γВДВ * ΔA ΔGВДВ = γВДВ * ΔA ΔGВДВ = (-38.8) * ( -803,21) = 31164,548 (кал/моль*Ао), ΔGгф = γгф * ΔA ΔGгф = 46 * ( -803,21) = -36947,66 (кал/моль*Ао) ΔGсольв = ΔGВДВ + ΔGгф ΔGсольв = (γВДВ + γгф) * ΔA = γ * ΔA = 7,2 * (-803,21) = -5783,112

During the research: During the research: - The molecules of NETROPSIN (NT) and PROFLAVINE(PF) were constructed ; - Energies were calculated and structures of molecules were optimized; - Properties of molecules were investigated ; - Complexes of self- and heteroassociative molecules were constructed.