Khurshid Ayub

• Doctor of Philosophy
• Professor at COMSATS University Islamabad

The use of nanomaterials as drug delivery systems is an area of interest for various anticancer drugs, aiming to minimize their side effects while ensuring they reach the target site effectively. In the current study, Benzotriazole capsule as drug delivery system for cyclophosphamide (CP) and gemcitabine (GB) drugs adsorption is explored. Various e...

A convenient route for the mechanochemical synthesis of fluorinated aromatic compounds, that is, fluoro, trifluoromethyl, and trifluoromethoxy arenes, has been developed via pyrylium tetrafluoroborate (Pyry‐BF4)‐mediated desulfonamidative cross‐coupling of primary sulfonamides under the synergy of a piezoelectric material BaTiO3, and Ru‐catalysis....

This Density Functional Theory (DFT) study, utilizing the B3LYP-D3 functional with a 6-311+ +G(d,p) basis set, explores the efficacy of B12N12 and B12P12 nanocages for detecting Bromochlorodifluoromethane (BCF), a potent greenhouse gas and ozone-depleting substance. Our investigations reveal that both B12P12 and B12N12 nanocages show a notable affi...

This study investigates sensing capabilities of C6N8 (carbon nitride) for the detection of harmful gases, specifically phosgene (COCl2) and thionyl chloride (SOCl2). Utilizing quantum simulation techniques, we perform Density Functional Theory (DFT) to evaluate Frontier Molecular Orbitals (FMO), natural bond orbitals (NBO), Quantum Theory of Atoms...

In the present work, novel superalkali-based calix[4]pyridine alkalides have been designed as excess electron compounds using DFT simulations. The computed interaction energies (−32.3 to −64.5 kcal mol⁻¹) and vertical ionization energies (2.51 to 2.79 eV) indicate the stability of the designed alkalides. The highest charge at Li⁻ alkalide in the K3...

Three Co(II) complexes of terephthalate anion containing 1,10‐phenanthroline (phen) or 2,2′‐bipyridine (2,2′‐bipy), are prepared. The structures of dimeric [Co2(H2O)4(μ‐H2O)2(phen)2]⁴⁺·2(C8H4O4²⁻), 1, and the polymeric [Co2(H2O)2(phen)2(μ‐C8H4O4)2]n, 2, complexes were confirmed by single crystal structure determination. Both complexes have CoN2O4 c...

This study explores the aldose reductase (AR) inhibitory potential of dinaphthodiospyrol H, a compound isolated from Diospyros kaki (Japanese persimmon). Aldose reductase plays a crucial role in the polyol pathway, a key factor in the progression of diabetic complications such as neuropathy and retinopathy. The isolated compound demonstrated the ma...

Organic nonlinear optical materials have received immense attention owing to their extensive applications in optoelectronics and photonics. Nonlinear optical (NLO) materials are significant components of data processing devices, optical computing, optical fibers, modulators, sensors, ultra‐fast switches, and optical storage devices. Therefore, an e...

Optoelectronics usually deals with the fabrication of devices that can interconvert light and electrical energy using semiconductors. The modification of electronic properties is crucial in the field of optoelectronics. The tuning of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and their energy gaps i...

Chiral discrimination of the enantiomers of alanine.

A tri-metallic organic framework having the formula Bix- CoyNi(1−x−y)(BTC)(4,4'-bipy), its synthesis, and its use as a reduction catalyst.

Continual advancements are being pursued to discover innovative strategies for developing materials with remarkable nonlinear optical (NLO) response. Herein, electronic, geometric, thermodynamic and NLO properties of excess electron systems based on stacked Janus dimer, all-cis-1,2,3,4,5,6-hexafluorocyclohexane (C6H6F6)2 are thoroughly investigated...

Solid supported catalysts have several synthetic applications. Herein, finely ground eggshells were used as a solid support for the preparation of transition metal (Ni, Zn, Cu, Sn and Co) based catalysts to synthesize 2,4-dinitrophenylhydrazone (3) and dihydropyrimidinones (7 and 8). The effect of catalyst load, time and temperature on product yiel...

Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices. Designing NLO materials, particularly inorganic ones, that strike a compromise between nonlinear optical sensitivity and stability has always been a difficult task. In order to improve the stability and NLO responsiv...

This Density Functional Theory (DFT) study, utilizing the B3LYP-D3 functional with a 6-311 + + G (d, p) basis set, explores the efficacy of B 12 N 12 and B 12 P 12 nanocages for detecting Bromochlorodifluoromethane (BCF), a potent greenhouse gas and ozone-depleting substance. Our investigations reveal that both B 12 P 12 and B 12 N 12 nanocages sho...

Electronic and nonlinear optical properties of endohedral 3d transition metals (TMs) doped on B12N12 and B12P12 nanocages (TM@X12Y12) are studied. The spin-polarized calculations are carried out considering the four lowest possible spins in all TM@X12Y12 complexes. For understanding the interaction between transition metals and nanocages, Zero-poin...

The quest for efficient and sustainable catalytic processes for ammonia synthesis has led to the exploration of transition metal (TM) doped single-atom catalysts (SACs) due to their exceptional catalytic properties and potential for overcoming the limitations of conventional catalysts. This study investigates the application of iron-doped Mg12O12 n...

We report a new scoring method for rating the performance of ligands on same protein, using their extensive dynamic flexibility properties, binding with protein, and impact on receptor protein. Based on molecular dynamics (MD), this method is more accurate than single-point energy calculations. This method identified an ideal FDA-approved drug as β...

G-series nerve agents are more lethal and noxious among all classes of nerve agents. In search of better surface for the monitoring and removal of G-series nerve agents (Tabun, Sarin, Soman and Cyclosarin), the sensitivity and selectivity of bowl-shaped silicon carbide (b-SiC) is explored. The sensor ability of Silicon Carbide properties is evaluat...

Herein we have reported a fluorescent probe (MB-M) based on MB derivative for Cu²⁺ ions detection. The probe was well characterized by ¹H NMR, ¹³C NMR and HR-MS spectrum. Probe MB-M showed naked-eyes recognition to Cu²⁺ as color change from colorless to indigo. The probe exhibited promising features such as high fluorescence and UV–vis selectivity,...

Activation of phenols by a Ru-catalyst allows for the resulting η⁵-phenoxo complex to selectively react with a variety of nucleophiles under mechanochemical conditions. Conversion of phenolic hydroxy groups without derivatization is important for late-stage modifications of pharmaceuticals and in the context of lignin-material processing. We presen...

The efficacy of an Al 8 P 8 double nanoring as a sensor for sulfur hexafluoride (SF 6 ) decomposition gases (H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 ) is investigated using density functional theory with the PBE0-D4 functional and def2-TZVP basis set. Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed t...

Molecular modeling has garnered significant attention in the realm of organic solar cells (OSCs) because it holds the promise of producing more efficient OSCs with notably enhanced power conversion efficiency (PCE). In this quest, we have undertaken a strategic modification of the acceptor moieties within the recently synthesized metal-free dicarba...

This study shows the exploration of the gas-sensing capabilities of C6N8 material against toxic gases like phosphine (PH3) and phosphorous trichloride (PCl3). First-principles study based on M05-2X/LanL2DZ (d, p) method was performed to investigate the interaction energy (Eint.), frontier molecular orbitals (FMOs), natural bonding orbital (NBO), no...

Herein, based on density functional theory (DFT) simulations, the static and dynamic hyperpolarizabilities of the superalkalides based on Janus molecules have been explored. The designed superalkalides M2F(F)-DDFP-M2F(H) contain Janus based Dodecafluorophenylene (DDFP) molecule doped with superalkalis on both sides acting as both electron acceptors...

The current work describes the synthesis of a new Pb(II) complex Pb[ROMLIP]2 with a thiourea derivative. The synthesized complex was characterized by FT-IR, elemental analysis, and single crystal X-ray diffraction (XRD) analysis. The spectroscopic data confirmed that the thiourea ligands coordinate with the Pb center in a way that forms a dimeric s...

Researchers have closely inspected the progress in solar cell technology over the past few decades, driven by the increasing demand for renewable energy sources like solar power. In this study, the experimentally synthesized dye was employed as a reference molecule, with an acceptor–donor–acceptor (A–D–A) framework. Within this molecule, the cyanoa...

Carbon nitride (C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sub> N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">8</sub> ) is a unique two-dimensional porous material with remarkable electronic and chemical properties. In this study, we explored...

Herein, carbon nitride C6N8 was investigated as a potential detector of noxious gases specifically, nitrous oxide (N2O), dinitrogen tri-oxide (N2O3), dinitrogen tetra-oxide (N2O4), and dinitrogen penta-oxide. (N2O5). Various analyses and techniques were employed to evaluate the sensing capability, including adsorption energy, symmetry adopted pertu...

Substantial efforts have been made to design and investigate new approaches for high-performance nonlinear optical (NLO) materials. Herein, we report polaron formation in conducting polymers as a new approach to designing materials with a large NLO response. A comparative study of polypyrrole and polypyrrole-based polaron (nPy⁺ where n = 1, 3, 5, 7...

We applied molecular docking simulations and DFT to examine the binding interactions of 4-difluoromethyl pyrazole derivatives ( 3a-3h ). We assessed the potential binding mechanisms and strengths of derivatives within the receptor's binding site. By methodical simulations, we elucidated the characteristics and interactions towards binding capacitie...

This study presents Density Functional Theory (DFT) investigation into the hydrogen storage capabilities of B6N6 nanoring. Utilizing the ωB97XD functional and def2TZVP basis set, this research explores the geometric, energetic, and electronic properties of the B6N6 nanoring, highlighting its potential as an efficient material for hydrogen storage....

Calixarenes, as novel organic materials, can play a pivotal role in the development of high-performance nonlinear optical materials due to the ease of design and fabrication.

In this work, we investigated Diospyros kaki extract and an isolated compound for their potential as xanthine oxidase (XO) inhibitors, a target enzyme involved in inflammatory disorders. The prepared extract was subjected to column chromatography, and dinaphthodiospyrol S was isolated. Then XO inhibitory properties were assessed using a spectrophot...

Surge for the advancement of sensor that accurately and selectively detect toxic materials particularly cyanides and fluorides, is expanding every day. Herein, we analyze the sensing ability of carbon nitride (C6N8) monolayer for precise detection of hydrogen cyanide (HCN) and hydrogen fluoride (HF) using DFT approach. Interaction energy analysis r...

Ab initio calculations were performed to determine the sensing behavior of g-C3N4 and Li metal-doped g-C3N4 (Li/g-C3N4) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory wa...

The design and synthesis of nonlinear optical (NLO) materials are fast-growing fields in optoelectronics. Keeping in view the high demand of newly designed materials with superior optoelectronic characteristics, herein we...

Corannulene (C20H10) is a distinctive type of non-planar conjugated polycyclic aromatic buckybowl which possesses unique chemical and physical properties. In this study, superalkali doped corannulene complexes are theoretically designed and their structural, electronic, and optical properties are investigated using quantum chemical calculations. Th...

New spirooxindole compounds are described herein, as well as the use of such spirooxindole compounds in forming copper complexes that act as efficient anticorrosion agents for C-steel. Also described are methods for forming the new spirooxindole compounds as well as anti-corrosion coatings containing the spirooxindole-copper complexes, CuL.

Carbon nitride (C6N8) is explored as an adsorption material for harmful industrial gases such as carbon monoxide (CO) and carbon dioxide (CO2). The complexation of CO and CO2 with C6N8 (analyte@C6N8) is deeply studied by the analyses of interaction energy (IE), frontier molecular orbital (FMO), non-covalent interactions (NCI), natural bond orbital...

The theoretical examination of the interaction among formaldehyde, phosgene, and thiophosgene molecules on both pristine Zn12O12 nanocage and TM-decorated (Cu, Ni, Ti, and Cr) Zn12O12 nanocage is conducted using density functional theory (DFT). The Zn12O12 nanocage by doping of Cu, Ni, Ti, and Cr atoms remarks in altering the electronic properties...

Scientists are continuously trying to discover new approaches to develop materials with exceptional nonlinear optical responses. Compared with the single-ring Janus face compound (F6C6H6), the three-ring Janus face compound (C13H10F12) has a larger surface, where superalkali metals can be doped quite easily. Herein, the nonlinear optical response o...

Medicinal plants are the main source of active chemical constituents responsible for curing or mitigating various ailments. To discover new, safe, and effective drug candidates the isolation and screening of natural products are essential. In the current research work, lapachol was isolated from Fernandoa adenophylla, which was evaluated for anti-i...

In the ongoing pursuit of novel and efficient NLO materials, the potential of alkali metal-doped {6}cycloparaphenylene ({6}CPP) and methylene bridged {6} cycloparaphenylene (MB{6}CPP) nanohoops as excellent NLO candidates has been explored. The geometric, electronic, linear, and nonlinear optical properties of designed systems have been investigate...

Nonlinear optical materials are widely used in optical and optoelectronic devices. Here, density functional theory (DFT) computations are used to analyze the role of alkali metals (M = Li, Na, and K) doping on germanium carbide (GeC) nanoclusters towards the heightening of the nonlinear optical response. The interaction energies divulge that alkali...