Conserved Glycoprotein Sequence Recognition for Modelling of Antiretroviral Drug Candidates

Posted: 19 Feb 2020

See all articles by Neelima Gupta

Neelima Gupta

University of Rajasthan

Jyoti Sharma

University of Rajasthan

Date Written: February 19, 2020

Abstract

It has been a common observation that the antiretroviral drugs used in Highly Active Anti-Retroviral Therapy in HIV patients start inducing side-effects due to high mutation rate of HIV glycoprotein during prolonged period of treatment causing side effects. HAART treatment shows unfavourable results in the long-term consumption due to constant modifications in envelop glycoproteins(gp) of HIV. Data mining has been implemented to identify the responsible genes for these side-effects during HAART therapy and two genes have been successfully identified. These genes can be studied during Drug Treatment in individual patients to predict the side-effects. With the help of computational tools, conserved sequences responsible for HIV entry on the glycoproteins have been identified. The conserved sequences in a variety of HIV virus strains of the Indian region, for specific target of the drug, have been shortlisted using immunoinformatics servers and tools. Affinity of entry inhibitor market drugs with the predicted sequences of protein structures can and has been checked using Molecular dynamics simulation program. A Computational model based on results of the binding investigations of market drugs and potential targets to recognize effective pharmacophore has been developed and new drug candidates for inhibition of HIV entry and fusion have been modelled.

Keywords: Conserved Sequence, Entry inhibitor, Antiretroviral Therapy

Suggested Citation

Gupta, Neelima and Sharma, Jyoti, Conserved Glycoprotein Sequence Recognition for Modelling of Antiretroviral Drug Candidates (February 19, 2020). Proceedings of International Conference on Drug Discovery (ICDD) 2020, Available at SSRN: https://ssrn.com/abstract=3541195

Neelima Gupta (Contact Author)

University of Rajasthan ( email )

Centre for Converging Technologies
JLN Marg
Jaipur, 302004
India

Jyoti Sharma

University of Rajasthan ( email )

Centre for Converging Technologies
JLN Marg
Jaipur, 302004
India

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