Erum Jabeen

Allama Iqbal Open University | AIOU · Department of Chemistry

DNA‐binding agents often exhibits dual behavior of simultaneous binding with protein associated with cancerous cell development pathways. This simultaneous protein binding if contributed to malfunctioning of pro‐apoptotic proteins will reduce anticancerous potential of drugs. The elucidation of binding target for anticancerous agent can give an ins...

The current research contains synthesis, DNA-interaction analysis, in vitro anti-oxidant evaluation, and antibacterial assay of triazole-azomethine hybrids. Consequently, the synthesized hybrids were subjected to molecular docking (MD), density functional theory (DFT) guided experimental DNA-interaction studies, in vitro DPPH quenching, and bacteri...

In the current study, two organic salts (1 and 2) are synthesized, and then crystalline structures are characterized by FTIR, UV spectroscopy, and X-ray crystallographic studies. The organic salts 1 and 2 are optimized at the M06/6-311G(d,p)level of theory and further utilized for analysis of natural bond orbitals (NBOs), natural population, fronti...

The current research presents simple synthesis, single crystal X-ray structure determination, Hirshfeld surface (HS) analysis, crystal voids studies, and density function theory (DFT) calculations of N-carbamothioylbenzamide and 1,3,5-triazinane-2,4,6-trithione co-crystal. Consequently, single crystal X-ray analysis revealed that the synthesized co...

The present research offers convenient synthesis, molecular and crystal structures of C2 symmetric N,N'-(cyclohexane-1,4-dicarbonothioyl)bis(4-methylbenzamide). The synthesized bis-amide crystallized in monoclinic crystal system, having space group of P 21/c with a = 17.8669 (14) Å, b = 6.3495 (5) Å, c = 9.6195 (7) Å, β = 101.567 (8)°, Z = 2 and V...

The current research offers synthesis, X-ray structure determinations, Hirshfeld surface analysis, interaction energies, and density functional theory calculations of functionalized 1,3-thiazoles (5a-5b). Consequently, the compounds were crystalized in monoclinic crystal system with P 21/c space group. The intermolecular interactions were visualize...

Aromatic polyamides are well-known as high-performance materials due to their outstanding properties making them useful in a wide range of applications. However, their limited solubility in common organic solvents restricts their processability and becomes a hurdle in their applicability. This study is focused on the synthesis of processable ferroc...

This paper aims to unfold the effect of substitution (ring A & B) on reactivity of newly synthesized crystalline azomethine linked aromatic compounds/Schiff bases (3a-c). Condensation reaction between 2-iodo-4-chloro substituted aniline with various suitably substituted aromatic aldehydes under acidic catalyzed reaction conditions gave crystalline...

Development of highly catalyzing electrode materials for hydrazine electrooxidation reaction (HzOR) demands a judicious assortment of intrinsically active candidates, precise engineering of electrodes for enhancement of active sites and building of electronically conductive structures. Herein, we report the novel, innovative and robust heterogeneou...

Ruthenium-based metal complex dyes have been employed extensively in dye-sensitized solar cells (DSSCs) as photosensitizers, but the cost and toxicity of metal complexes have promoted the development of metal-free organic dyes. The present investigation deals with the synthesis of hemicyanine and Dicyanoisophorone (DCI) based dyes adopting the D-π-...

A series of sulfonamide derivatives bearing 2,5-disubstituted-1,3,4-thiadiazole (5a-j) have been synthesized. Thiosemicarbazide was reacted with CS2 to get 2-amino-5-mercapto-1,3,4-thiadiazole 1. The intermediate thiadiazole (1) was alkylated by reacting with different halides (2a-c) to afford the alkylated thiadiazoles (3a-c). The title sulfonamid...

Heterocyclic compounds bearing sulfonamide moiety have been reported to possess carbonic anhydrase inhibitory activity. In the present study, a series of novel N‐methylpyrrole 3(a–j) derivatives bearing disulfonamide functional group have been synthesized by following a simple nucleophilic substitution reaction route to explore their carbonic anhyd...

Catalysis is important in various applications of organic chemistry and its output product control for stereoselective compounds is outrageous. Establishment of experimental facts of stereoselective compounds from catalysis and their validation using theoretical evidences is the key to understand various mechanisms of optically active compounds. A...

CO2 sorption in ionic liquids (ILs) has been subject of attraction for scientists owing to potential use of ILs in CO2 capture and separation processes for industrial application. The current study addresses investigation of gas-solid equilibrium of four novel ILs based on phosphonium (tetraphenyl phosphonium [PhP], benzyltriphenyl phosphonium [bnP...

A series of five AMPS-based new ionic liquids (ILs) paired with different cations (thiazolium, ammonium, morpholinium, pyrrolidinium and iminium) has been synthesized and characterized by spectroscopic analysis. 3-Benzyl-5-(2-hydroxyethyl)-4-thiazolium [bnthia], (vinylbenzyl)trimethylammonium [vbn], morpholinium [mrph], 1-butyl-1- methylpyrrolidini...

The present study describes the investigation of the binding modes of potential anti-cancerous nitrophenyl derivatives of 2-(x-nitrophenyl)-5-nitrobenzimidazole with calf thymus DNA. The -2-(x-nitrophenyl)-5-nitrobenzimidazoles under investigation differ only in position x of nitro group in nitrophenyl substituent relative to benzimidazole moiety l...

The in vivo determination of radical scavenging activity of flavonoids (Fls) and their metal complexes (M‐Fls) through co‐administration of 2‐hydroxypropyl beta‐cyclodextrin (HP‐βCD) was determined. The flavonoids morin (mo), quercetin (quer), primuletin (prim), their Cu (II) and Fe (III) complexes were selected to explore their radical scavenging...

The present study describes the efficient synthesis, structural characterization and DNA binding interactions of ethyl 2-(2-acetamidothiazol-4-yl)acetate 2. Theoretically and experimentally determined bond lengths, angles and DNA binding interactions are compared. The chemical structure of the synthesized compound 2 was confirmed by spectral data a...

An attempt has been made to incorporate intercalation power of metal-flavonoids (metal-Fls) into ds.DNA for selective accumulation of heavy metal ions on DNA trapping water insoluble (3-aminopropyl)triethoxysilane (APTES) films. Three flavonoids (Fls) namely primuletin (prim), morin (mor) and quercetin (quer) were used to chelate heavy metal ions a...

In the present work, three flavonoids (Fls) namely, quercetin (quer), morin (mor), and primuletin (prim) as well as their metal; (Cu(II) and Fe(III)) complexes (M-Fls) were deposited on APTES-FTO ((3-aminopropyl)triethoxysilane-fluorine doped tin oxide) electrodes. The formation of the (M-)Fls-APTES-FTO surface was verified and characterized throug...

Cu2 + and Fe3 + complexes of three flavonoids (morin or mo, quercetin or quer and primuletin or prim) were synthesized with the objective of improving antioxidant capacities of flavonoids. The radical scavenging activities of pure flavonoids and their metal complexes were assayed to monitor their tendencies towards sequestering of radicals at physi...