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Table 2 The thermodynamic parameters for four interaction of the Temozolomide/HCM-Cellulose complex at HF/STO-3G level of theory calculated in kcal/mol

From: Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation

State

G (kcal/mol)

H (kcal/mol)

T (kcal/mol)

S (kcal/mol)

I

− 2,318,297.33

− 2,318,177.731

− 2,318,178.323

0.4011

II

− 2,318,304.235

− 2,318,185.485

− 2,318,186.077

0.3983

III

− 2,318,301.629

− 2,318,183.762

− 2,318,184.355

0.3953

IV

− 2,318,298.064

− 2,318,181.001

− 2,318,181.594

0.3926

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BMC Chemistry

ISSN: 2661-801X

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