Dr. Nazia Siddiqui

Assistant Professor

 

Educational Qualification: PhD. (Chemistry).

 

CONTACT

h-index: 08

i10-index: 05

Publications in International & National Journals: 39

RESEARCH INTEREST

•   QuantumMechanicalConformationalAnalysisofsmallbiologicalmolecules

•   Conformationalanalysisofpeptides

•   Densityfunctionaltheory(DFT),moller-plessetperturbationtheory(MP2),implicit  solvation method (mainly polarizable continuum model(PCM)) and         molecular tailoring approach(MTA)t echniques.

•   Computinghydrogenbondenergiesusingthemoleculartailoringapproach(MTA)

RESEARCH AREAS:

PUBLICATION:

1.     Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline derivative (HQ) Aysha Fatima, Ghazala Khanum, Dau D. Agrawal, Sanjay K. Srivastava, Ray J. Butcher, S. Muthu, Musheer Ahmad, Khaled Althubeit, Nazia Siddiqui and Saleem Javed^*, PolycyclicAromatic Compounds, 2022,2089174[IMPACT FACTOR: 2.2], ISSN:1040-6638

2.     Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine, Aysha Fatima, Meenakshi Singh, Khamael M Abualnaja, Khaled Althubeiti, S Muthu, Nazia Siddiqui*, Saleem Javed*, PolycyclicAromatic Compounds, 2022, 2080726, 1-31[IMPACT FACTOR: 2.2], ISSN:1040-6638, 

3.     Quantum Chemical, Spectroscopic, Molecular Docking and Molecular Dynamic Simulation studies on 2-Hydrazinobenzothiazole, Arun Sharma, Anuj Kumar, Meenakshi Singh, Manzoor A Malla, Ghazala Khanum, Aysha Fatima, S. Muthu, Nazia Siddiqui andSaleem Javed³*, Polycyclic Aromatic Compounds, 2022,2089176[IMPACT FACTOR = 2.2], ISSN:1040-6638.

4.     Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, Molecular docking and dynamics simulation studies on Pyridine-2,6-dicarbonyl dichloride, Farah ManzerManhas. Aysha FatimaIndresh Verma, Nazia Siddiqui, S.Muthu, Huda Salem AlSalemSandhya SavitaMeenakshi Singh, Saleem Javed, Journal of Molecular Structure, 2022, 133374, [IMPACT FACTOR: 3.84]ISSN: 0022-2860

5.     Experimental Spectroscopic, Quantum Computational, Hirshfeld Surface, Molecular Docking, and Electronic Excitation Studies on an Antibiotic Agent: SDZ, Mukesh Kumar, Aysha Fatima, Nazia Siddiqui^*, Saleem Javed^*et al.,Polycyclic Aromatic Compounds, 2022,2063909[IMPACT FACTOR = 2.2], ISSN:1040-6638.

6.     Copper(II) monomer bearing phenolate-based ligand: Theoretical and Experimental Visions^†, Ambika Jindal, Pratibha Agarwal, Indresh Verma, Ghazala Khanum, Khaled Althubeiti,Nazia Siddiqui, Saleem Javed, Priyanka Tyagi, and Himanshu Arora, Polycyclic Aromatic Compounds, 2022,2072911 [IMPACT FACTOR = 2.2], ISSN:1040-6638

7.     Density functional studies and spectroscopic analysis (FT-IR, FT-Raman, UV-visible, and NMR) with molecular docking approach on an anticancer and antifungal drug 4-hydroxy-3-methoxybenzaldehyde, Aysha Fatima, Nazia Siddiqui, Meenakshi Singh and Saleem Javed, Journal of Molecular Structure, 2022, 133134, [IMPACT FACTOR: 3.84]ISSN: 0022-2860

8.     Synthesis, single crystal structure, DNA binding and antioxidant properties of 5-(4-(dimethylamino)phenyl)-3-(thiophen-2-yl)-pyrazoline-1-carbothioamide, Manish RanaAysha Fatima, Nazia Siddiqui, Sajad Hussain Dar, Saleem Javed, Rahisuddin,      Journal of Molecular Structure, 1261, 2022, 132950, [IMPACT FACTOR: 3.84] ISSN: 0022-2860

9.     Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde, Arun Sharma, Ghazala Khanum, Anuj Kumar, Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, Khaled Althubeiti, S. Muthu, Nazia Siddiqui*, Saleem Javed∗, Journal of Molecular Structure, 1259, 2022, 132755, [IMPACT FACTOR: 3.84]ISSN: 0022-2860

10.  Synthesis, Crystal Structure, Characterization, Hirshfeld Analysis, Molecular Docking and DFT Calculations of 5-Phenylamino-Isophthalic Acid: A Good NLO Material, Aysha Fatima, Arif Ali, Sadiya Shabbir, Maha Khan, MohdMehkoom, S. M. Afzal, Musheer Ahmad, Nazia Siddiqui^*, Meenakshi Singh, Saleem Javed^*, Journal of Molecular Structure, 2022, 132791, [IMPACT FACTOR: 3.84]ISSN: 0022-2860

11.  Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)- methyl] benzoic Acid, Ghazala Khanum, Arif Ali, Sadiya Shabbir, Aysha Fatima, Norah Alsaiari,* Yasmeen Fatima, Musheer Ahmad*,  Nazia Siddiqui,* Saleem Javed,* and Mayank Gupta, Crystals, 12 (337) 2022, 1-20. [IMPACT FACTOR: 2.64] ISSN:2073-4352

12.  Experimental, Theoretical, Hirschfeld surface, Electronic excitation and Molecular docking studies on fomepizole (4-Methyl-1H-Pyrazole) Km Pooja, Aysha Fatima, Arun Sharma, Km Garima, Sandhya Savita, Mukesh Kumar, Indresh Verma, Nazia Siddiqui*, Saleem Javed*, Journal of Molecular Structure, 1251, 2022, 132054, [IMPACT FACTOR: 3.84]ISSN: 0022-2860

13.  Quantum chemical, spectroscopic, hirshfeld surface and molecular docking studies on 2-aminobenzothiazole, Mohit Kumar, Meenakshi Singhh, Gautam Jaiswar, Ram Sunil Kumar Lalji, Brajendra K. Singh, Arun Sharma, Ghazala Khanum, Aysha Fatima, Anuj Kumar , Jaipal, Nazia Siddiqui*, Saleem Javed*,Journal of Molecular Structure, 1253, 2022, 132254, [IMPACT FACTOR: 3.84]ISSN: 0022-2860

14.  Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione:A potent anti-cancer agent, Neha Singh, Aysha Fatima, Meenakshi Singh, Mukesh kumar, Indresh Verma, S. Muthu, Nazia Siddiqui^*and Saleem Javed^*Journal of molecular liquids, 2022, 118670, [IMPACT FACTOR = 6.64], ISSN: 0167-7322

15.  Synthesis, characterization, crystal structure, Hirshfeld surface, Electronic Excitation, molecular docking and DFT studies on 2-amino thiophene derivative, Aysha Fatima, Ghazala Khanum, Indresh Verma, Ray J. Butcher, NaziaSiddiqui , Sanjay Kumar Srivastava and Saleem Javed*, Polycyclic Aromatic Compounds, 2022,2032769 [IMPACT FACTOR = 2.2], ISSN:1040-6638

16.  Experimental spectroscopic, Computational, Hirshfeld surface, molecular docking investigations on 1H-Indole-3-carbaldehyde, Aysha Fatima, Ghazala Khanum, Arun Sharma, Indresh Verma, Himanshu Arora, Nazia Siddiqui*,Saleem Javed*, Polycyclic Aromatic Compounds, 2022, 2026989,1-25 [IMPACT FACTOR = 2.2], ISSN:1040-6638

17.  Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of Trans-4-Hydroxy-L-Proline by DFT method, Aysha Fatima, Meenakshi Singh , Neha Agarwal, Indresh Verma , Ray J. Butcher , Nazia Siddiqui* and Saleem Javed*, Journal of molecular liquids, 343, 2021, 117549, [IMPACT FACTOR = 6.64], ISSN: 0167-7322

18.Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on Sulfanilic acid: An anti-bacterial Drugs, Aysha Fatima, Sandhya Savita, Km. Pooja, IndreshVerma, Nazia Siddiqui*,Saleem Javed*

Journal of Molecular Liquids, 2021, 117150 [IMPACT FACTOR: 6.64], ISSN: 0167-7322

19.Exploration of experimental and theoretical properties of 5, 5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies,A Fatima, J Bhadoria, SK Srivastava, I Verma, NSiddiqui* andSJaved*,Journal of Molecular Liquids 338, 2021, 116551    [IMPACT FACTOR: 6.64], ISSN: 0167-7322

20.  Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide, Ghazala Khanum, Aysha Fatima, Nazia Siddiqui,D.D.Agarwal, R.J.Butcher, Sanjay Kumar Srivastava, Saleem Javed, Journal of Molecular Structure 1250(3), 2022, 131890,[IMPACT FACTOR: 3.84], ISSN: 0022-2860

21.  Computational, Spectroscopic, Hirshfeld surface, Electronic state and Molecular docking studies on Phthalic anhydride, Aysha Fatima^1,2, Ghazala Khanum¹, Arun Sharma¹, Km Garima², Sandhya Savita², Indresh Verma³, Nazia Siddiqui* andSaleem Javed^2*, Journal of Molecular Structure 1249, 2022, 131571 [IMPACT FACTOR: 3.84], ISSN: 0022-2860

22.Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole, A Fatima, K Pooja, S Savita, M Singh, I Verma, NSiddiqui* andSJaved*, Journal of Molecular Structure, 1245, 2022, 131118[IMPACT FACTOR: 3.84], ISSN: 0022-2860

BOOKS CHAPTER:

S. No	Title with page nos. andyear ofPublication	Type of Book & Authorship	Publisher
1.	Nanocomposite A Boon To Material Sciences  (2022)	Current and Future Developments in Nanomaterials and CarbonNanotubes  (Volume 2) (Nanocomposite Materials for Sensors)	Bentham Science Publishers Ltd.

 

 

 

 

 

 

 

BOOKS PUBLISHED:

S. No.	Title of Book	Publisher
1.	Spin-TransitioninFeIIN6Complexes (2017)	Lambert Academic publication
2.	Quantum Mechanical Conformational Analysis of Inositols (2017)	Lambert Academic publication
3.	Quantum Mechanical Conformational Analysis of β-Alaninemide Dipeptide (2018)	Lambert Academic publication

 

WORKSHOPS AND TRAINING COURSES UNDERGONE:

1.  Structures,stabilityandhydrogenbondingininositolconformers NaziaSiddiqui,VijaySingh,MilindM.DeshmukhandR.Gurunath PosterPresentedatInternationalRSCSymposium(23rdNov.2015) atIITKanpur,India (Poster Presented).

2.  InternationalChemicalCongressofPacificBasinSocieties [Pacifichem2015](15-20thDec.2015)atHonolulu,Hawaii,USA (Poster Presented).

3.  AADHIAABADI,AsteptowardsDevelopment&Security,8 March2017,Dr.BhimraoAmbedkarUniversity,Agra

4.  Attended two-day conference on Waste Nothing – A Circular Economy Prespective(20-21^st Dec 2019) at Dayalbagh Educational Institute, Agra

5.  Conformational analysis of Aminoacid dipeptides. Oral presented at National Conference on Science and Technology in Enviromental Management (22-23^rd Feb 2020) at Bipin Bihari College, Jhansi (Oral Presented)

6.  Participation in online short course on Frontiers in the Energy-Water Nexus (25th Feb – 3rd March 2021) under TEQIP-III initiative at IIT Gandhinagar.

          Attended webinar on “’Air Quality Management and Sustainability” (3rd June 2022) at Dayalbagh Educational Institute, Agra.