DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer

Abstract

Therapeutic potential of phosphorene as drug delivery system for chlorambucil to treat cancer is evaluated. The photo-induced electron transfer suggests that phosphorene possess significant therapeutic potential as drug delivery system.

Theoretical investigation of favipiravir antiviral drug based on fullerene and boron nitride nanocages

“…The quantum molecular descriptors [ 28 , 29 ] of the optimized compounds for instance E HOMO , E LUMO , energy gap between HOMO and LUMO, dipole moment and natural charges [ 30 , 31 ], ionization potential (I = -E HOMO ), electron affinity (A = -E LUMO ), electronegativity , global hardness ( ), electronic chemical potential ( , electrophilicity ( ) [ 32 ], chemical softness ( ) were determined. The present proposals are to investigate the therapeutic potential of C 24 , BC 23 , B 12 N 12, and CB 11 N 12 nanocage as a drug-delivery system for Favipiravir for treatment of COVID-19 and to explore the efficiency of nanostructure as a drug-delivery system.…”

New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease

“…In general, the physicochemical and electronic characteristics of drug molecules can affect their chemical and biological activities. Additionally, the quantum chemical calculations using Density Functional Theory (DFT) method are largely employed to determine the active sites of drugs and to correlate their activity with various quantum chemical parameters [14] , [15] , [16] . In this context, several biological activities of the bioactive molecules can be extensively studied using the DFT calculations [17] , [18] , [19] .…”

Chloroquine and hydroxychloroquine inhibitors for COVID-19 sialic acid cellular receptor: Structure, hirshfeld atomic charge analysis and solvent effect

“…Table 1 shows that the calculated energy gap for ClQOH structures were in the order ClQOH + < ClQOH < ClQOH ++ . This result shows that the ClQOH + is the most active form both in gas phase and in water [33] .

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“…The calculated energy gap for the ClQs structures were in the order in the order ClQ + < ClQ < ClQ ++ , which decreases in the same order in H 2 O ( Table 1 ). This implies that ClQ + is the most reactive electrophilic form for the reaction with Neu5Ac [ 32 , 33 ]. Table 1 shows that the calculated energy gap for ClQOH structures were in the order ClQOH + < ClQOH < ClQOH ++ .…”