In-silico determination of pKa and logp values of some isoniazid synthetic analogues using Marvin software.

Sabahat Naeem, Shamim Akhtar, Shaista Zafar, Sadia Iqbal

Pakistan journal of pharmaceutical sciences 2020 Mar

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Among the physicochemical properties, pKa and LogP values help us in studying drug parameters like ADME and could be predicted to some extent. With this view, here we wish to predict these two properties of our previously synthesized biologically active derivatives of isoniazid using on-line available program Marvin, a Java-based chemical software application frequently used for chemical modeling. According to Marvin, pKa values predicted 99.99% unionized states of INH and some derivatives at physiological pH 7.4. Marvin calculated LogP values estimated good oral absorption for all the synthesized compounds. Therefore it can be said that the findings of the study emerged in an ideal region that permits the formulation of these derivatives. Since this was just a theoretical study, it demands more experimentation to determine accurate situation.

Citation

Sabahat Naeem, Shamim Akhtar, Shaista Zafar, Sadia Iqbal. In-silico determination of pKa and logp values of some isoniazid synthetic analogues using Marvin software. Pakistan journal of pharmaceutical sciences. 2020 Mar;33(2):715-719