Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

02 January 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Recent advances of computational methodology to predict the important properties of a drug, like IC50, LogP, CC50, etc., assist in model and in-silico characterization of these compounds as a drug for variant deadly diseases. With the help of these methodologies, the drug potency of thio-propionate derivatives of iron, ruthenium and osmium carbonyl clusters which are less toxic, water soluble and easy metabolic, are tested as HIV drug along with their metabolic probability study. It is observed that IC50 of Ru5(CO)14(m -H)(m -S(CH2)2COO-)Na+ is only 220 picomole as HIV-1 capsid A inhibitor. Its inhibition activities in other enzymatic processes involved in the HIV life cycle in the human body are also studied and compared with the most used market available drugs. It is observed that this modeled compound shows excellent inhibition activities at different stages of HIV life-span inside the human body and could be considered as a multi-stage, mutation resistant HIV drug.


Relative toxicity
Organometallic Cluster
Mutation resistant HIV drug
Multi-stage HIV drug

Supplementary materials



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