Nevirapine (NVP) a non-nucleotide reverse transcriptase inhibitor (NNRTI) and AZT (an anti-viral nucleoside-analog reverse transcriptase inhibitor (NRTI) that treats Human Immunodeficiency Virus 1 (HIV-1) do not completely suppress HIV-1 and lead to drug resistance in addition to other side effects. In this investigation Structure Activity Relationship (SAR) studies were made by modifying the structures of the lead compounds Nevirapine a Nucleoside Reverse Transcriptase (NRTI) and Azidothymidine (AZT) a Non-Nucleoside Reverse Transcriptase (NNRT) using Gaussian computational method. Several molecular properties like total energy, dipole moment and solvation energy in water and n-octanol of Nevirapine and AZT analogs using Density Functional Theory (DFT) and Hartree Fock (HF) with various Basis sets were calculated. The results are interpreted in terms of narrowing the search for the drugs that could possibly be used for treating this deadly virus that have fewer side effects.

Structure activity relationship (SAR) studies of NNRTI (non-nucleoside reverse transcriptase inhibitors) and nucleotide reverse transcriptase (NRTI) used to combat HIV, using Gaussian computational techniques

256th National Meeting (2018)

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