Modeling of Netropsin and Proflavin molecules and their components in the programm HyperChem

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

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

Optimization of molecules
Netropsin: E = 31,509668; RMS = 0,075803;
Proflavine: E = 7,655725; RMS = 0,089366.

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
Solv and optim

Solv and bank

STUDYING THE PROPERTIES OF MOLECULES. THE CHARGES OF MOLECULES

Plotting different properties of a molecule
Graph of the charge density of molecules

Graph electrostatic potential of molecules Netrospin (NT) and Proflavine (PV)

Netrospin (NT): 6,2702 (3,72431; -4,86833; 1,32067)
Proflavine (PF): 1,95123 (1,88099; -0,00991577; 0,518722).
Dipole moment of molecules Netrospin (NT) and Proflavine (NT)

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
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 = (-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