Mr. Zambre,

Our work in press [1] devoted to binding affinity of acaricides to target proteins, shows that the experimentally determined inhibitory constant Ki correlates linearly with excellent coefficient of correlation with the energetics of ligand-proptein interacting ensembles of macromolecules responsible for the neurotoxicity. The theoretical parameter which accounts best for the model ligand-to-protein interactions is the binding free Gibbs energy (DGBind.) Its appears very suitable approach to nano-QSAR study.

Since, work [1] is still 'in press' and shall be appeared very soon, please consider few of our data as an attachment to this positing (Presentation-Ivanova-Spiteller-Acaricides-RG.pdf.) There are shown the abstract section and few results from acaricide and biogenic amine (pages 2,3) interactions with octopamine receptors (OR) using two homology models Q7JQF1 and Q4LBB6 of ORs [2,3]. The correlation between DGBind and Ki data show /r/ = 0.967 (see page 6 of the attachment.) The experimental Ki data are according to reference [4].

There ar examined, in total, 21 acaricides and trace amines and more than 7 protein target macromolecules, involved into the molecular level processes of the neurotoxicity. Thus, the results appear statistically very representative, as well.

When our work [1] appears online available, than I shall provide its link to this posting.

[1] B.Ivanova, M. Spiteller, Acaricidal Neuronal Activity from the Perspective of Molecular Level Interactions with Receptor-Proteins: A Theoretical Study (2021) in press.

[2] Dacana, F., Ladra, M., Junio, H., Nellas, R. Molecules 2017, 22, 1677.

[3] Ohhara, Y., Shimada-Niwa, Y., Niwa, R., Kayashima, Y., Hayashi, Y., Akagi, K., Ueda, H., Yamakawa-Kobayashi, K., Kobayashi, S. PNAS2015, 112, 1452–1457.

[4] Roeder, T. Br. J. Pharmacol. 1995, 114, 210–216.

Dear Vishal, thank you for posting this very interesting technical question. There are various relevant references available right here on RG. For example, please have a look at the following potentially useful articles:

Development of Generalized QSAR Models for Predicting Cytotoxicity and Genotoxicity of Metal Oxides Nanoparticles

Article Development of Generalized QSAR Models for Predicting Cytoto...

and

Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials

Article Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials

Both articles have been posted by the authors as public full texts on RG, so you can freely download them as pdf files.

In this context also please see the following relevant paper:

What if the number of nanotoxicity data is too small for developing predictive Nano-QSAR models? An alternative read-across based approach for filling data gaps

Article What if the number of nanotoxicity data is too small for dev...

Unfortunately this article has not (yet) been posted as public full text on RG. However, the author has an RG account (https://www.researchgate.net/profile/Agnieszka-Gajewicz-Skretna) so that there is a good chance that you can request the full text directly from the author via RG.

I also strongly suggest that you search the "Publications" section of RG in order to find and access other relevant literature about this topic. Just search e.g. for the term "Nano-QSAR modeling" and then click on "Publications". This will provide you with a long list of helpful articles which have been posted by RG members, some of them even as public full texts:

https://www.researchgate.net/search.Search.html?type=publication&query=Nano-QSAR%20modeling

Good luck with your research and best wishes, Frank Edelmann

Bojidarka B. Ivanova Thank you so much for your answer. I shall go through the articles you shared. Thanks

Frank T. Edelmann The reading material shared by you helped me a lot. Some of the doubts are cleared now. Thanks