Physicochemical Profiling of Tobramycin and AOT

The physical descriptors (constitutional and electronic) of tobramycin and its AOT-complex were calculated. The selected descriptors were the total polar surface area, number of hydrogen bond donors, number of hydrogen bond acceptors, molecular globularity, molecular flexibility, LogP (O/W) and the molecular weight. The descriptors were calculated using MOE version 2014.0901 (Chemical Computing Group Inc., Montreal, Canada) after constructing the two investigated drugs utilising the builder tool in the same software to generate the 3D structures of the investigated drugs from their isomeric SMILES obtained from The PubChem Project^® [48 (link),49 (link)].

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Hill M., Cunningham R.N., Hathout R.M., Johnston C., Hardy J.G, & Migaud M.E. (2019). Formulation of Antimicrobial Tobramycin Loaded PLGA Nanoparticles via Complexation with AOT. Journal of Functional Biomaterials, 10(2), 26.

Publication 2019

MOE version 2014.0901

Donors Drugs Globularity Hydrogen bond Isomeric Physical Tobramycin

Corresponding Organization : University of South Alabama

Other organizations : Ain Shams University

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Variable analysis

independent variables

Constitutional and electronic descriptors of tobramycin and its AOT-complex

dependent variables

Total polar surface area
Number of hydrogen bond donors
Number of hydrogen bond acceptors
Molecular globularity
Molecular flexibility
LogP (O/W)
Molecular weight

control variables

Construction of the two investigated drugs utilizing the builder tool in MOE version 2014.0901 (Chemical Computing Group Inc., Montreal, Canada) to generate the 3D structures from their isomeric SMILES obtained from The PubChem Project®

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