A5076991066- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Synthesis and biological activity
- Crystallography and molecular interactions
- Crystal structures of chemical compounds
- Synthesis and Characterization of Heterocyclic Compounds
- Click Chemistry and Applications
- Synthesis and Biological Evaluation
- Phenothiazines and Benzothiazines Synthesis and Activities
- Nonlinear Optical Materials Research
- Inorganic Fluorides and Related Compounds
- Metal complexes synthesis and properties
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Nanoparticles: synthesis and applications
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Cholinesterase and Neurodegenerative Diseases
- Nanoparticle-Based Drug Delivery
- Graphene research and applications
- Catalysis and Hydrodesulfurization Studies
- Energetic Materials and Combustion
- Free Radicals and Antioxidants
- Synthesis of Organic Compounds
- Computational Drug Discovery Methods
- Pharmacological Effects of Natural Compounds
University of Azad Jammu and Kashmir
2015-2024
Federal Urdu University
2023
University of Karachi
2023
Institute for Advanced Studies in Basic Sciences
2023
Urban Unit
2020-2021
Tsinghua University
2013-2014
University of Sargodha
2014
Al-Khair University
2007
Two different π–π stacking modes are described, studied and characterized in the crystal structures of 4,5-dihydropyrazolyl–thiazole–coumarin hybrids, including a partial aliphatic ring.
In the current study, unexplored type IV halogen⋯halogen interaction was thoroughly elucidated, for first time, and compared to well-established types I−III interactions by means of second-order Møller−Plesset (MP2) method. For this aim, halobenzene⋯halobenzene homodimers (where halogen = Cl, Br, I) were designed into four different types, parodying considered interactions. From energetic perspective, preference scouted ascribed II (i.e., highest binding energy), whereas lowest energies...
Sulphonamide and 1,3,4-oxadiazole moieties are present as integral structural parts of many drugs pharmaceuticals. Taking into account the significance these moieties, we herein synthesis, single-crystal X-ray analysis, DFT studies, α-amylase inhibition probenecid derived two S-alkylphthalimide-oxadiazole-benzenesulfonamide hybrids. The synthesis has been accomplished in high yields. final structures both hybrids have established completely with help different spectro-analytical techniques,...
Hg<sup>2+</sup> contamination is a serious threat to the environment; hence, development of methods for its trace level detection urgently required.
ATP-binding cassette transporter G2 (ABCG2) is an efflux related to the clinical multidrug resistance (MDR) phenomenon. Identifying ABCG2 inhibitors could help discover extraordinary curative strategies for carcinoma remediation. Hitherto, there no medication drug inhibiting transporter, notwithstanding that a considerable number of drugs have been submitted clinical-trial and investigational phases. In search unprecedented chemical compounds inhibit in silico screening was conducted on...
The structure-directing role of a variety noncovalent interactions in the solid state pyrazolyl-thiazole derivatives has been analyzed energetically using DFT calculations and by means Hirshfeld surface analysis.
This work reports the synthesis, X-ray characterization and theoretical study of dichlorophenyl substituted 3-hydroxy-chromenones focusing on low prevalence halogen bonds in vitro silico lipoxygenase inhibition (LOX) studies.
The main protease (Mpro) is a potential druggable target in SARS-CoV-2 replication. Herein, an silico study was conducted to mine for Mpro inhibitors from toxin sources. A and toxin-target database (T3DB) virtually screened inhibitor activity towards the enzyme utilizing molecular docking calculations. Promising toxins were subsequently characterized using combination of dynamics (MD) simulations mechanics-generalized Born surface area (MM-GBSA) binding energy estimations. According MM-GBSA...
The potentiality of the aluminium phosphide (Al 12 P ) nanocage as a prospective sensor material towards methanol (MeOH) and ethanol (EtOH) molecules was investigated using density functional theory computations.