Iqra Munir

Bio: Iqra Munir is an academic researcher from University of Agriculture, Faisalabad. The author has contributed to research in topics: Nanocarriers & Graphyne. The author has an hindex of 1, co-authored 2 publications receiving 4 citations.

A DFT Study of Graphitic Carbon Nitride as Drug Delivery Carrier for Flutamide (Anticancer Drug)

Abstract: Graphitic carbon nitride (g-C3N4) is the most efficient nanocarrier which is used in the delivery of many drugs. In this study, g-C3N4 was used as a carrier for flutamide (anticancer drug) loading,...

Computational study on the interactions of functionalized C24NC (NC = C, -OH, -NH2, –COOH, and B) with chloroethylphenylbutanoic acid

Abstract: Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by4-(4-(bis(2-chloroethyl) amino) phenyl) butanoic acid (CPB) and all carbon fullerene nanocage, (C24NC), Boron functionalized carbon nanocage (C24NC@B@CPB), Carboxylate functionalized (C24NC@COOH@CPB), amino functionalized (C24NC@NH2@CPB) and hydroxy functionalized (C24NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (QTAIM) and NCI approach. Electronic properties such as quantum chemical descriptors, NBO and NLO are equally considered and reported. All computations were achieved at the B3LYP-D3 and ωB97XD levels of theory with the 6-311++G(d,p) basis set. The results indicate that the adsorption energy of CPB on C24NC and its functionalized derivatives are in the range of -0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. C23B@CPB, C24OH@CPB, and C24NH2@CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution.

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Abstract: This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Agcenter, GY@Agside, GY@2Agperpendicular, GY@2Agabove, and GY@3Agcenter is accomplished using CAM-B3LYP/LANL2DZ while the CAM-B3LYP/mixed basis set is used for study of 2GY@Agcenter, 2GY@Agside, 2GY@2Agperpendicular, 2GY@2Agabove, and 2GY@3Agcenter. The effects of various graphyne surface based complexes on hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λmax), binding energy (Eb), dipole moment (μ), electron density distribution map (EDDM), transition density matrix (TDM), electrostatic potential (ESP), vertical ionization energy (EVI) and electrical conductivity (σ) have been investigated. Infrared (IR), non-covalent interaction (NCI) analysis accompanied by isosurface are performed to study the vibrational frequencies and type of interaction. Doping strategies in all complexes impressively reformed charge transfer characteristics such as narrowing band gap (Eg) in the range of 2.58–4.73 eV and enhanced λmax lying in the range of 368–536 nm as compared to pure GY with 5.78 eV Eg and 265 nm λmax for (GY@Agcenter–GY@3Agcenter). In the case of (2GY@Agcenter–2GY@3Agcenter), when compared to 2GY with 5.58 eV Eg and 275 nm absorption, maximum doping techniques have more effectively modified λmax in the region of 400–548 nm and Eg, which is in the order of 2.55–4.62 eV. GY@3Agcenter and 2GY@3Agcenter reflected a noteworthy increment in linear polarizability αO (436.90 au) and (586 au) and the first hyperpolarizability βO (5048.77 au) and (17 270 au) because of their lowest excitation energy (ΔE) when studied in comparison with GY (αO = 281.54 and βO = 0.21 au) and 2GY surface (αO = 416 and βO = 0.06 au). Focusing on harmony between the tiny Ag clusters and graphyne surface as well as their influences on NLO properties, graphyne doping using its two-unit cells (2GY) is found to be expedient for the development of future nanoscale devices.

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

Abstract: In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is investigated using the density functional theory (DFT) technique to calculate various physiochemical characteristics such as dipole moment, bandgap, and chemical reactivity-descriptors for HPT, GRP and HPT@GRP complex. The non-covalent-interaction (NCI) plot indicated that GRP and HPT have weak interaction force, which is fundamental for the drug's noticeable offloading from the GRP carrier at its target location. According to frontier molecular orbital analysis, the highest occupied molecular orbital (HOMO) of HPT distributes the charge to the GRP, the lowest unoccupied molecular orbital (LUMO) during excitation. Charge transfer is further supported by charge-decomposition-analysis, which interprets the extensive overlap between HPT and GRP orbitals. In the case of the gas phase, the λmax of the HPT@GRP-complex is redshifted by 9 nm from GRP. In the solvent phase, the λmax value is also redshifted. These theoretically calculated spectra also match experimentally observed spectra rather well. The PET (photoinduced electron-transfer) method and electron–hole theory were used for the graphical explication of distinct excited states. The photoinduced electron transfer (PET) mechanism interprets fluorescence dimming because of interaction. Furthermore, GRP with cationic (+1) and anionic (−1) charge states (GRP+1/−1) showed minor structural disfigurement and formed stable HPT complexes. In the current study, HRP is loading and unloading on GRP very effectively, that can potentially be used in the oncology field. Due to this theoretical study, researchers will be interested in looking at other 2D nanomaterials for drug delivery applications.