The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study

Experimental and theoretical investigations of the effect of bis-phenylurea-based aliphatic amine derivative as an efficient green corrosion inhibitor for carbon steel in HCl solution

“…Accordingly, DFT-based and quantum computations were performed to validate the proposed mechanism of adsorption of BPUA on the surface of the C-steel that was presented. In principle, the frontier molecular orbital (FMO) theory of chemical reactivity proposes that the orbital energy gap (ΔE) is a crucial chemical parameter that may be used to characterize various physicochemical properties of materials [ [55] , [56] , [57] , [58] ]. Accordingly, the adsorption of inhibitor molecules on metallic surfaces can be assessed based on the FMO, where this phenomenon is attributed to the possibility of interaction between the HOMO and LUMO states of reacting species.…”

Three-in-one: exploration of co-encapsulation of cabazitaxel, bicalutamide and chlorin e6 in new mixed cyclodextrin-crosslinked polymers

“…Being the polymer a large molecule the computational DFT study has been conducted on a model consisting of the drug encapsulated by either 1 or 2bCyD units chosen as the pbCyD seems the most promising for the drug delivery purpose. In previous works, DFT methods have been extensively used to study the inclusion process of drugs in bCyD, [52][53][54][55][56] with the inclusion of the dispersion correction method. 57 In these works, calculations of the interaction energy (IE), binding free energy, natural bond orbital (NBO) and natural population analysis (NPA) were used to investigate the inclusion process, while the non-covalent interaction method (NCI) 58 or independent gradient model (IGM) analysis 49 were employed to study indepth the non-covalent interaction in the host guest complex.…”

Psoralidin–cucurbit[7]uril complex with improved solubility to tackle human colorectal cancer: experimental and computational study

“…Quantum mechanical calculations, especially when the DFT approach is used, are considered a powerful tool for the investigation of supramolecular interactions established between drugs and host molecules such as calix[n]arenes (CXs), cyclodextrins (CDs) and cucurbiturils (CBs). Several computational studies have been carried out during the past few years involving the encapsulation of several drug molecules such as carboplatin, 57 paracetamol and ibuprofen, 58 vemurafenib, 59 pyrazinamide and isoniazid 60 into the cavity of CB. To the best of our knowledge, no previous computational studies reported the encapsulation of coumestan derivatives using CB7.…”