Summary
Academic Background
PhD
(Physical Chemistry) Quaid-i-Azam University
July 05, 2007 - October 25, 2013
Honours and Awards
NUST entry test
Selected by Prorector Acad NUST for the preparation of NUST entry test
February 25, 2014
Poster prize
Awarded by firsr prize in Poster presentation in the Conference on “recent trends in chemical Research”. The Department of Chemsitry, SBA School of Sciences and Engineering, LUMS, Lahore and Quaid-i-Azam University Islamabad, Pakistan.
September 27, 2013
Visiting Professor
Invited as Visiting Professor at Institute for Polymers, Composites and Biomaterials (IPCB-CNR) Via Campi Flegrei, 34 - 80078 Pozzuoli (Na) Italy for a research visit during 1st July2016-30th August 2016.
July 01, 2016
IUPAC
Appointed as IUPAC National Representative for the year 2016-2017.
August 09, 2015
National Representative
Selected as one of two IUPAC delegates by Chemical Society of Pakistan (CSP) as National Representator in 48th IUPAC General Assembly Meeting and 45th IUPAC conference at Busan, Korea 2015.
July 13, 2015
Publications
Investigation of 2D Nb3C2‑Based MXenes as the Anode Material for 2 LIBs: A Theoretical Study
July 11, 2025
ACS Omega - Accepted
Crystal structures, DFT and fluorimetric study of a dual nature Schiff base chemosensor for detection of Cu2+ and Ce4+ ions in aqueous media
February 01, 2025
Inorganic Chemistry Communications - Volume:172, Article Number 113666
SLNP-based CDK4- targeted nanotherapy against glioblastoma
November 22, 2024
Frontiers in Oncology - Volume 14, Article Number 1455816
Newly synthesized sulfonamide derivatives explored for DNA binding, enzyme inhibitory, and cytotoxicity activities: a mixed computational and experimental analyses
November 04, 2024
RSC Advances -
Cardiovascular Nanomedicine: Mode of Action and Applications
October 25, 2024
Nanoscience & Nanotechnology Series-Cardiovascular Nanomedicine - Chapter 4, Pages88-109
Effect of the anionic counterpart of amino acid based Ionic liquids upon efficient CO2 Capture: A correlation of experimental and DFT study
July 01, 2024
Journal of Molecular Liquids - Volume 405, Article Number 125079
Exploration of newly synthesized amantadine-thiourea conjugates for their DNA binding, anti-elastase, and anti-glioma potentials
April 01, 2024
International Journal of Biological Macromolecules - Volume 263, Part 1, Article Number 130231
Efficient removal of toxic azo dyes from contaminated water by adsorption on the GO surface
March 29, 2024
PLoS ONE - Volume 19, Issue 3, Article Number e0299364
Polymer Composites in 3D/4D Printing: Materials, Advances, and Prospects
January 09, 2024
Molecules - Volume: 29, Issue: 02, Article Number: 319
GIS-Based Identification and Analysis of Optimal Evacuation Areas and Routes in Flood-Prone Zones of Swabi District, Pakistan
January 01, 2024
Journal of Engineering - Volume:2024, Issue 1, Article ID 9550808, 20 pages
Advancing nitrate reduction to ammonia: insights into mechanism, activity control, and catalyst design over Pt nanoparticle-based ZrO2
November 24, 2023
RSC Advances - Volume 13, Issue 49, Pages 34497-34509
In-situ formation of Azo dye capped-silver nanoparticles and their nanocomposite with reduced graphene oxide for dye degradation
October 15, 2023
Materials Chemistry and Physics - Volume:308, Article Number: 128299
Hydrogen production and storage through adsorption and dissociation of H2O on pristine and functionalized SWCNT: a DFT approach
September 06, 2023
Journal of Molecular Modeling - Volume 29, Issue 10, Article Number 305
An imidazolium-based cobalt(II) sulfato complex: Synthesis, structural, spectroscopic, thermal analysis, magnetic studies and in silico molecular docking investigations
July 15, 2023
Polyhedron - Volume 239, Article Number 116449
Synthesis, DNA binding and biological evaluation of benzimidazole Schiff base ligands and their metal(ii) complexes
April 17, 2023
RSC Advances - Volume 13, Issue 18, Pages 11982-11999
New Hybrid Material’s Structure, Electric-Dielectric Properties, Spectroscopic Analysis, DNA Interactions, and Antibacterial Application of Bis-(5-nitrobenzimidzolium) Tetrachlorozincate Monohydrate
March 19, 2023
Journal of Cluster Science - Pages 1-14
Investigation of Newly Synthesized Bis-Acyl-Thiourea Derivatives of 4-Nitrobenzene-1,2-Diamine for Their DNA Binding, Urease Inhibition, and Anti-Brain-Tumor Activities
March 16, 2023
Molecules - Volume 28(6), Article Number 2707
Eco-friendly Synthesis of benzyl 4-(((4- bromophenyl)sulfonamido)methyl)cyclohexane-1- carboxylate; Physical and Biological Evaluation
March 06, 2023
Iranian Journal of Chemistry and Chemical Engineering-International English Edition - Volume 42, No. 1, Pages 51-63
MnII, ZnII and CdII Dinuclear Complexes Based on Mixed Benzoic Acid and Metronidazole Benzoate: Syntheses, Crystal structures, Spectroscopic, Hirshfeld surface analysis, and Molecular modelling of their potential activity against Porphyromas gingivalis
February 05, 2023
Journal of Molecular Structure - Volume 1273, Article Number 134287
A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C7H6N3O2)2[ZnCl4]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties
November 11, 2022
Materials - Volume 15, Issue 22, Article Number 7973
Identification of two novel thiazolidin-2-imines as tyrosinase inhibitors: synthesis, crystal structure, molecular docking and DFT studies
August 11, 2022
Heliyon - Volume 8, Issue 8, Article Number e10098
FTIR, NMR and UV–Visible Spectral Investigations, Theoretical Calculations, Topological Analysis, Chemical Stablity, and Molecular Docking Study on Novel Bioactive Compound: The 5-(5-Nitro Furan-2-Ylmethylen), 3-N-(2-Methoxy Phenyl),2-N′- (2-Methoxyphenyl) Imino Thiazolidin-4-One
July 11, 2022
Polycyclic Aromatic Compounds - Pages 1-22
Appraisal of novel azomethine-thioxoimidazolidinone conjugates as ecto-5′-nucleotidase inhibitors: synthesis and molecular docking studies
June 14, 2022
RSC Advances - Volume 12, Issue 27, Pages 17596-17606
Synthesis of 4-((4-(4-nitrophenoxy)phenyl)diazenyl)benzene-1,3-benzoate:Experimental, DFT and, DNA binding investigation through spectral and molecular docking studies
April 05, 2022
Journal of Molecular Structure - Volume 1253, Article Number 132250
Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT studies
April 01, 2022
Journal of Coordination Chemistry - Volume 75, Issue 3-4, Pages 431-447
Investigating effect of mutation on structure and function of G6PD enzyme: a comparative molecular dynamics simulation study
March 29, 2022
PeerJ - Volume 10, Article Number e12984
4,4-Nitrophenoxyaniline derived Azo ester: Structural elucidation, DFT simulation, and DNA interactional studies via wet and in silico methods
February 15, 2022
Journal of Molecular Structure - Volume 1250, Part 2, Article Number 131695
Efficient Synthesis of Novel N-[4-Methyl-3-(4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl)thiazol-2(3H)-ylidene]benzamide Hybrid Ring System as Potential Antibacterial Agents
February 01, 2022
Medicinal Chemistry - Volume 18, Issue 2, Pages 199-208
Investigations on Anticancer Potentials by DNA Binding and Cytotoxicity Studies for Newly Synthesized and Characterized Imidazolidine and Thiazolidine-Based Isatin Derivatives
January 06, 2022
Molecules - Volume 27(2), Article Number 354
Isomeric nitro substituted symmetrical benzamides: Crystal Structures, Hirshfeld surface analysis, 3D energy frameworks, DNA binding and cell line studies
January 05, 2022
Journal of Molecular Structure - Volume 1247, Article Number 131396
Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2′-bipyridine or 1,10-phenanthroline
December 01, 2021
Polyhedron - Volume 210, Article Number 115502
Pd(II) complexes with chelating N-(1-alkylpyridin-4(1H)- ylidene)amide (PYA) ligands: Synthesis, characterization and evaluation of anticancer activity
November 01, 2021
Journal of Inorganic Biochemistry - JIB 111590
Single crystal, Hirshfeld surface, DFT analyses of (E)- 2-(2-chloro-6-fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies
October 21, 2021
Journal of Physical Organic Chemistry - Pages 1-16, Article Number e4296
Exploring 3-Benzyloxyflavones as new lead cholinesterase inhibitors: synthesis, structure–activity relationship and molecular modelling simulations
October 02, 2021
Journal of Biomolecular Structure and Dynamics - Pages 1-14
Molecular docking analysis and spectroscopic investigations of zinc(II), nickel( II) N-phthaloyl-B-alanine complexes for DNA binding: Evaluation of antibacterial and antitumor activities
September 01, 2021
Journal of Saudi Chemical Society - Volume 25, Issue 9, Article Number 101323
Identification of a novel click-derived 1,2,3-triazole as selective Hg2+ ion detector: computational and experimental investigations
August 01, 2021
Chemical Papers - Pages 1-12
Synthesis, X-ray, Hirshfeld surface analysis, exploration of DNA binding, urease enzyme inhibition and anticancer activities of novel adamantane-naphthyl thiourea conjugate
April 01, 2021
Bioorganic Chemistry - Volume 109, Article Number 104707
Designing, spectroscopic and structural characterization and evaluation of biological potential as well as molecular docking studies of Zn(II)‑based metallo‑pharmaceuticals
January 02, 2021
Journal of the Iranian Chemical Society - Pages 1-14
Experimental spectral characterization, Hirshfeld surface analysis, DFT/ TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene) -3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one
December 14, 2020
Heliyon - Volume 6, Issue 12, Article Number e05754
Structure and surface analysis of ibuprofen-organotin conjugate: Potential anti-cancer drug candidacy of the compound is proven by in-vitro DNA binding and cytotoxicity studies
December 01, 2020
Polyhedron - Volume 192, Article Number 114845
pH-sensitive 4,(4-Nitrophenoxy)benzeneamine) derived azo dye: X-ray crystallographic, DFT and electrochemical studies
November 15, 2020
Journal of Molecular Structure - Volume 1220, Article Number 128667
New Insight Into Catalytic Mechanism of Glucose-6-Phosphate Dehydrogenase Enzyme: A DFT Study
November 02, 2020
Journal of Computational Biophysics and Chemistry - Pages 1-11
A Five-Coordinate Copper(II) Complex Constructed from Sterically Hindered 4-Chlorobenzoate and Benzimidazole: Synthesis, Crystal Structure, Hirschfeld Surface Analysis, DFT, Docking Studies and Antibacterial Activity
October 31, 2020
Crystals - Volume 10, Issue, Article Number 991
Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study
September 29, 2020
Journal of Molecular Modeling - Volume 26, Article Number 291
Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N-((4-(1H-benzo[d] imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications†
June 02, 2020
RSC Advances - Volume 10, Issue 35, Pages 20837-20851
A comprehensive investigation of MoO3 based resistive random access memory
May 20, 2020
RSC Advances - Volume 10, Pages 19337-19345
New aryl Schiff bases of thiadiazole derivative of ibuprofen as DNA binders and potential anticancer drug candidates
May 20, 2020
Journal of Biomolecular Structure and Dynamics - Pages 1-17
Exploration of biological potency of carboxylic acid derivatives: Designing, synthesis, characterizations and molecular docking study
May 05, 2020
Journal of Molecular Structure - Volume 1207, Article Number 127809
Synthesis, structural peculiarities, theoretical study and biological evaluation of newly designed O-Vanillin based azomethines
April 05, 2020
Journal of Molecular Structure - Volume 1025, Article Number 127574
Synthesis, structure elucidation and surface analysis of a new single crystal N-((2-(benzo [4,5]imidazo [1,2-c]quinazolin-6-yl)phenyl) carbamothioyl)heptanamide: Theoretical and experimental DNA binding studies
April 05, 2020
Journal of Molecular Structure - Volume 1205, Article Number 127496
Synthesis, structural characterization, DNA binding and antioxidant studies of 4,40 -Nitrophenoxyaniline derived azo dyes
December 05, 2019
Journal of Molecular Structure - Volume 1197, Pages 345-353
Syntheses, crystal structures and DNA binding potential of copper(II) carboxylates
November 15, 2019
Journal of molecular Structure - Volume 1196, Pages 771-782
Synthesis, molecular structure, spectroscopic properties and biological evaluation of 4-substituted-N-(1H-tetrazol-5-yl) benzenesulfonamides: Combined experimental, DFT and docking study
October 05, 2019
Journal of Molecular Structure - Volume 1195, Pages 119-130
Experimental, theoretical, and surface study for corrosion inhibition of mild steel in 1 M HCl by using synthetic anti-biotic derivatives
October 01, 2019
Ionics - Volume 25, Issue 10, Pages 5057-5075
Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole
August 08, 2019
Current Organic Chemistry - Volume 23, Number 15, Pages 1681-1687
Synthesis, characterization and anti-cancer properties of water-soluble bis(PYE) pro-ligands and derived palladium(II) complexes
August 01, 2019
Dalton Transactions - Issue 41
Synthesis, characterization and computational study of an ilmenite-structured Ni3Mn3Ti6O18 thin film photoanode for solar water splitting†
July 28, 2019
New Journal of Chemistry - Volume 43, Issue 28, Pages 11113-11124
Aroylthiourea derivatives of ciprofloxacin drug as DNA binder: Theoretical, spectroscopic and electrochemical studies along with cytotoxicity assessment
May 15, 2019
Archives of Biochemistry and Biophysics - Volume 666, Pages 83-98
Antibacterial activity of Mg1-xNixO(x¼0.5) nano-solid solution; experimental and computational approach
March 05, 2019
Journal of Molecular Structure - Volume: 1179 Pages: 347-353
Synthesis, characterization and biological evaluation of ferrocene based poly(azomethene)esters
March 01, 2019
Journal of Organometallic Chemistry - Journal of Organometallic Chemistry Volume: 779 Pages: 91-99
Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches
February 05, 2019
Journal of Molecular Structure - Volume: 1177 Pages: 1-8
Molecular Docking and Quantitative Structure Activity Relationship (QSAR) Studies of Some Newly Synthesized Poly (Azomethine) Esters
January 17, 2019
International Journal of Polymer Science - Article Number 2103891
Synthesis, Characterization and Catalytic Activity of Heteroleptic Rhodium Complex for C–N Couplings
January 01, 2019
Russian Journal of Coordination Chemistry - Volume 45, Issue 1, Pages 62-73
Mononuclear copper(I) complexes with triphenylphosphine and N,N′-disubstituted thioureas: Synthesis, characterization and biological evaluation
December 17, 2018
Journal of Coordination Chemistry - Volume: 71 Issue: 24 Pages: 4086-4108
Electrochemical, spectroscopic and theoretical monitoring of anthracyclines' interactions with DNA and ascorbic acid by adopting two routes: Cancer cell line studies
October 29, 2018
PLoS ONE - Volume: 13, Issue: 10
Synthesis, theoretical, spectroscopic and electrochemical DNA binding investigations of 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin: Cancer cell line studies
October 09, 2018
Journal of Photochemistry & Photobiology, B: Biology - Volume: 189 Pages: 104-118
Spectroscopic, molecular docking and structural activity studies of (E)- N0-(substituted benzylidene/methylene) isonicotinohydrazide derivatives for DNA binding and their biological screening
July 05, 2017
Journal of Molecular Structure - Volume 1139, Pages 371-380
Synthesis, characterization, DNA-Binding, enzyme inhibition and antioxidant studies of new N-methylated derivatives of pyridinium amine
June 05, 2017
Journal of Molecular Structure - Volume: 1137 Pages: 84-96 Published: JUN 5 2017
Synthesis, characterization of amide substituted dexibuprofen derivatives and their spectral, voltammetric and docking investigations for DNA binding interactions
April 01, 2017
Journal of Photochemistry & Photobiology, B: Biology - Volume 169, Pages 134-147
Anti-HIV Screening and Molecular Docking Studies of Benzothiazolyl Thioureas
January 27, 2017
Latin American Journal of Pharmacy - Volume: 36, Issue: 5, Pages: 918-923, Published: 2017
Crystal Structure Analysis, Biological Evaluation by Docking and DFT Studies of a Novel Schiff Base
August 26, 2016
Journal of Chemical Society of Pakistan - Volume: 38 Issue: 1 Pages: 150-156
Synthesis, Structure and Quantum Mechanical Calculations of Methyl 2-(5-((Quinolin-8-yloxy)- methyl)-1,3,4-oxadiazol-2-ylthio)-acetate
April 09, 2015
Chinese Journal of Structural Chemistry - Volume 34, Issue 6, Pages 858-870
EXPERIMENTAL AND THEORETICAL STUDIES ON DNA BINDING AFFINITIES OF BENZYLIDENE ACETOPHENONE AND ITS DERIVATIVES
March 13, 2014
ASIAN ACADEMIC RESEARCH JOURNAL OF MULTIDISCIPLINARY - Volume 1, Issue 9
Investigations of drug?DNA interactions using molecular docking, cyclic voltammetry and UV?Vis spectroscopy
October 12, 2011
Journal of Molecular Structure - Volume 1004, Issue 1-3, Pages 67-73
Flavonoid-DNA binding studies and thermodynamic parameters
September 01, 2011
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 79, Issue 5, Pages 1600-1604
Electrochemical, Spectroscopic and Molecular Docking Studies of Anticancer Organogermalactones
March 03, 2011
International Research Journal of Pharmaceutical - Vol. 01, Issue 01, Pages 1-8
Conferences
Harnessing earth-abundant and scalable ALF Material for Decarbonization: A Pathway to Sustainable Solutions
July 14, 2025 - July 19, 2025
Fouzia Perveen Malik, Hadiqa Naaz,
50th World Chemistry Congress (50th WCC)
Co2 Capture by N-Containing Heterocyclic Compounds Based on Quantum Chemical Approach
July 05, 2019 - July 12, 2019
Fouzia Malik, Jahanzaib Nowsherwan,
IUPAC Congress, IUPAC General Assembly
Associat Prof.
NUST, H-12 Campus Islmabad
August 28, 2019 - February 26, 2022
Assistant Prof.
NUST, H-12 Campus Islmabad
August 28, 2019 - February 26, 2022