On the Molecular Modeling Analyses of Novel HIV-1 Protease Inhibitors Based on Modified Chitosan Dimer

Table 1

Some of the calculated QSAR properties of the suggested compounds according to PM3 semiempirical method.

Structure; (position)	Total energy; kcal/mol	Heat of formation kcal/mol	Dipole moment Debye	Δ eV	Ionization potential eV		Polarizability A^3	Surface area; A^2	Volume; A^3
2	−181131	−478.205	2.327	9.527	−9.834	−2.142	29.883	423.370	407.740
3	−179376	−435.532	4.569	9.401	−9.626	−2.584	30.012	427.290	413.950
2′	−181123	−474.336	2.025	9.536	−9.587	−2.142	29.859	423.210	405.930
3′	−179376	−431.279	0.694	9.443	−9.675	−2.584	30.245	427.890	413.210

Charge [e] = 0 for all the studied compounds.