Assessing a double silicon decorated fullerene for the delivery of interacting flurbiprofen and salicylic acid drugs: A DFT approach |
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Affiliation: | 1. Department of Physics, Science Faculty, Eskişehir Technical University, Eskişehir, Turkey;2. Department of Physics, Science Faculty, Ondokuz Mayıs University, Samsun, Turkey;3. Department of Physics, Science Faculty, Ege University, Izmir, 35040, Turkey;1. Alpine Institute of Management and Technology, Dehradun, Uttarakhand, 248007, India;2. Department of Chemistry, H.N.B. Garhwal University, Srinagar, Garhwal, Uttarakhand, 246174, India;3. School of Applied and Life Sciences, Uttaranchal University, Dehradun, Uttarakhand, 248007, India;4. Department of Microbiology, All India Institute of Medical Sciences, Rishikesh, Uttarakhand, India;2. Guangdong Key Laboratory for Hydrogen Energy Technologies, Foshan University, Foshan, 528000, PR China;3. Huizhou LCY Elastomers Corp., Huizhou, 516082, Guangdong Province, PR China;1. Department of Chemistry, Raghu Engineering College, Visakhapatnam, 531162, Andhra Pradesh, India;2. Department of Chemistry, Krishna University, Andhra Pradesh, 521004, India |
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Abstract: | Since the number of drugs increases constantly, drug interactions appear as a critical issue to handle. The effective use of multiple drugs appears as another important subject to discuss and the use of targeted and selective delivery of drugs is becoming more important. Impurity doped C60 fullerenes with various dopant atoms such as silicon or boron appear as promising drug delivery vehicles. Therefore, in the framework of this study, we investigated the interaction between salicylic acid and flurbiprofen and their controlled delivery by using double silicon decorated C60 fullerene using density functional theory. Stability and reactivity considerations were also examined by investigating some important structural parameters, interaction energies and frontier molecular orbitals. The interactions were also monitored by examining important diagnostic vibrational bands. The strength of the interactions between atoms at the interaction sites was also identified by using the quantum theory of atoms in molecules. |
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Keywords: | Salicylic acid Flurbiprofen Fullerene DFT QTAIM |
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