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DFT Based Computational Methodology of IC50

preprint
submitted on 15.09.2019 and posted on 18.09.2019 by Arijit Bag
A new method derived from the relative toxicity equation termed as RICM, for the computation of IC50, is reported here. It is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitors and cancer drugs. Computed results match very well with the experiment. This new method is very easily applicable for the organic molecules as well as organometallic compounds. Most importantly, this method does not require any computation facility provided we know the dipole moments of the unknown compound and reference compound. Applicability and accuracy of this method showed very good agreement with the experiment. Since RICM needs only the dipole moment of a compound for the computation of IC50, it may be used as a search criterion for the High Throughput Screening (HTS) used at the fi rst step of the in-silico drug designing. This would ease the algorithm for HTS and increase the success rate.

History

Email Address of Submitting Author

bagarijit@gmail.com

Institution

Maulana Abul Kalam Azad University of Technology, West Bengal

Country

India

ORCID For Submitting Author

0000-0002-0177-9605

Declaration of Conflict of Interest

Author declared there is no conflict of interest.

Version Notes

This is a preprint version.

Exports