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Open AccessArticle

In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants

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Chemistry Department, Faculty of Science, Al-Azhar University, Nasr City 11727, Cairo, Egypt
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Egyptian Petroleum Research Institute, Applied Surfactant Laboratory, Nasr City 11727, Cairo, Egypt
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Chemistry Department, Faculty of Science, Um El Qura University, Makkah 21514, Saudi Arabia
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Al Farbabi Collage, Riyadh 11195, Saudi Arabia
*
Author to whom correspondence should be addressed.
Pharmaceuticals 2013, 6(5), 634-649; https://doi.org/10.3390/ph6050634
Received: 17 November 2012 / Revised: 29 December 2012 / Accepted: 4 January 2013 / Published: 29 April 2013
Anti-leukemia screening of previously prepared isothiouronium and quaternary salts was performed, and some salts exhibited promising activity as anticancer agents. Quantum chemical calculations were utilized to explore the electronic structure and stability of these compounds. Computational studies have been carried out at the PM3 semiempirical molecular orbitals level, to establish the HOMO-LUMO, IP and ESP mapping of these compounds. The ADMET properties were also studied to gain a clear view of the potential oral bioavailability of these compounds. The surface properties calculated included critical micelle concentration (CMC), maximum surface excess (Γmax), minimum surface area (Amin), free energy of micellization (ΔGomic) and adsorption (ΔGoads). View Full-Text
Keywords: isothiouronium; quaternary salts; leukemia; PM3 isothiouronium; quaternary salts; leukemia; PM3
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El-Henawy, A.A.; Khowdiary, M.M.; Badawi, A.B.; Soliman, H.M. In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants. Pharmaceuticals 2013, 6, 634-649.

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