Works by Fatima, Aysha

Results: 23

Spectroscopic, Computational, Molecular Docking and Dynamics Simulations Studies of 4-Amino-3-hydroxyNaphthalene-1-Sulfonic Acid (ANSA).

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 3787, doi. 10.1080/10406638.2023.2239981

By:

Pathan, Hero Khan;
Fatima, Aysha;
Garg, Pankaj;
Muthu, S.;
Yadav, Anjali;
Siddiqui, Nazia;
Ali, Mariyam;
Javed, Saleem

Publication type:

Article

Synthesis, Crystal Structure, DFT Studies on Tetramethyl-(p-Tolyl)-Hexahydro-1H-Xanthene-1,8(2H)-Dione.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 10, p. 9210, doi. 10.1080/10406638.2022.2161582

By:

Fatima, Aysha;
Khanum, Ghazala;
Sharma, Arun;
Siddiqui, Nazia;
Butcher, R. J.;
Srivastava, Sanjay Kumar;
Javed, Saleem

Publication type:

Article

Synthesis, Spectroscopic, Quantum Chemical, and Molecular Docking Studies of 2-Cyano-N-Cyclopropylacetamide and 2-Cyano-N-(1-Phenylethyl)Acetamide.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 10, p. 9047, doi. 10.1080/10406638.2022.2157452

By:

Khanum, Ghazala;
Fatima, Aysha;
Rather, Rafiq Ahmad;
Siddiqui, Nazia;
Muthu, Sambanthan;
Srivastava, Sanjay Kumar;
Javed, Saleem

Publication type:

Article

Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer).

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 10, p. 8599, doi. 10.1080/10406638.2022.2150655

By:

Fatima, Aysha;
Ali, Akram;
Rajan, Ramya;
Verma, Indresh;
Muthu, S.;
Siddiqui, Nazia;
Garg, Pankaj;
Javed, Saleem

Publication type:

Article

Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 9, p. 7828, doi. 10.1080/10406638.2022.2140681

By:

Garima, Km.;
Fatima, Aysha;
Pooja, Km.;
Savita, Sandhya;
Sharma, Manoj;
Kumar, Mohit;
Muthu, S.;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Experimental Spectroscopic (FT-IR, <sup>1</sup>H and <sup>13</sup>C NMR, ESI-MS, UV) Analysis, Single Crystal X-Ray, Computational, Hirshfeld Analysis, and Molecular Docking of 2-Amino-N-Cyclopropyl-5-Heptylthiophene-3-Carboxamide and Its Derivatives.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 7127, doi. 10.1080/10406638.2022.2130372

By:

Khanum, Ghazala;
Fatima, Aysha;
Siddiqui, Nazia;
Butcher, R. J.;
Alsaiari, Norah Salem;
Srivastava, Sanjay Kumar;
Javed, Saleem

Publication type:

Article

Synthesis, X-Ray Diffraction, DFT and Hirshfeld Surface Studies of 9-(4-Hydroxyphenyl-Tetramethyl-Hexahydro-1H-Xanthene-1,8(2H)-Dione.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 6953, doi. 10.1080/10406638.2022.2127804

By:

Fatima, Aysha;
Khanum, Ghazala;
Sharma, Arun;
Siddiqui, Nazia;
Butcher, Ray J.;
Srivastava, Sanjay Kumar;
Javed, Saleem

Publication type:

Article

Experimental Spectroscopic, Quantum Chemical, Molecular Docking, and Molecular Dynamic Simulation Studies on Hydantoin (Monomer and Dimer).

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 7, p. 6627, doi. 10.1080/10406638.2022.2123540

By:

Sharma, Shikha;
Fatima, Aysha;
Manhas, Farah Manzer;
Agarwal, Neha;
Singh, Meenakshi;
Muthu, S.;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Carbothioamide Based Pyrazoline Derivative: Synthesis, Single Crystal Structure, DFT/TD-DFT, Hirshfeld Surface Analysis and Biological Studies.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 7, p. 6181, doi. 10.1080/10406638.2022.2112707

By:

Rana, Manish;
Fatima, Aysha;
Siddiqui, Nazia;
Ahmedi, Saiema;
Dar, Sajad Hussain;
Manzoor, Nikhat;
Javed, Saleem;
Rahisuddin

Publication type:

Article

Molecular Docking, Dynamic Simulation and DFT Approach to Noble "2-Hydrazinobenzothiazole" Compound.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 4271, doi. 10.1080/10406638.2022.2089176

By:

Sharma, Arun;
Fatima, Aysha;
Malla, Manzoor A.;
Khanum, Ghazala;
Kumar, Anuj;
Singh, Meenakshi;
Abualnaja, Khamael M.;
Althubeiti, Khaled;
Muthu, S.;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ).

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 4242, doi. 10.1080/10406638.2022.2089174

By:

Fatima, Aysha;
Khanum, Ghazala;
Agrawal, Dau D.;
Srivastava, Sanjay K.;
Butcher, Ray J.;
Muthu, S.;
Ahmad, Musheer;
Althubeiti, Khaled;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 3910, doi. 10.1080/10406638.2022.2080726

By:

Fatima, Aysha;
Singh, Meenakshi;
Abualnaja, Khamael M.;
Althubeiti, Khaled;
Muthu, S.;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Experimental Spectroscopic, Quantum Computational, Hirshfeld Surface, Molecular Docking, and Electronic Excitation Studies on an Antibiotic Agent: SDZ.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 4, p. 3122, doi. 10.1080/10406638.2022.2063909

By:

Kumar, Mukesh;
Fatima, Aysha;
Singh, Meenakshi;
Verma, Indresh;
Khanum, Ghazala;
Muthu, S.;
Althubeiti, Khaled;
Abualnaja, khamael M.;
Ahmad, Musheer;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1644, doi. 10.1080/10406638.2022.2032769

By:

Fatima, Aysha;
Khanum, Ghazala;
Verma, Indresh;
Butcher, Ray J.;
Siddiqui, Nazia;
Srivastava, Sanjay Kumar;
Javed, Saleem

Publication type:

Article

Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1263, doi. 10.1080/10406638.2022.2026989

By:

Fatima, Aysha;
Khanum, Ghazala;
Sharma, Arun;
Verma, Indresh;
Arora, Himanshu;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV–Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer).

Published in:

Molecules, 2023, v. 28, n. 5, p. 2116, doi. 10.3390/molecules28052116

By:

Kumar, Mohit;
Jaiswar, Gautam;
Afzal, Mohd.;
Muddassir, Mohd.;
Alarifi, Abdullah;
Fatima, Aysha;
Siddiqui, Nazia;
Ayub, Rashid;
Abduh, Naaser A. Y.;
Saeed, Waseem Sharaf;
Javed, Saleem

Publication type:

Article

1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1723, doi. 10.1080/07391102.2023.2292796

By:

Mehandi, Rabiya;
Twala, Charmy;
Ahmedi, Saiema;
Fatima, Aysha;
ul Islam, Khursheed;
Rana, Manish;
Sultana, Razia;
Manzoor, Nikhat;
Javed, Saleem;
Mahfuzul Haque, Mohammad;
Iqbal, Jawed;
Rahisuddin;
Nishat, Nahid

Publication type:

Article

Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 20, p. 10430, doi. 10.1080/07391102.2022.2159530

By:

Agarwal, Neha;
Fatima, Aysha;
Bhattacharya, Prabuddha;
Muthu, S.;
Arora, Himanshu;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 20, p. 10411, doi. 10.1080/07391102.2023.2180667

By:

Fatima, Aysha;
Khanum, Ghazala;
Srivastava, Sanjay Kumar;
Bhattacharya, Prabuddha;
Ali, Akram;
Arora, Himanshu;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid.

Published in:

Crystals (2073-4352), 2022, v. 12, n. 3, p. 337, doi. 10.3390/cryst12030337

By:

Khanum, Ghazala;
Ali, Arif;
Shabbir, Sadiya;
Fatima, Aysha;
Alsaiari, Norah;
Fatima, Yasmeen;
Ahmad, Musheer;
Siddiqui, Nazia;
Javed, Saleem;
Gupta, Mayank

Publication type:

Article

Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative.

Published in:

Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 1, p. 187, doi. 10.1515/zpch-2023-0392

By:

Fatima, Aysha;
Siddiqui, Nazia;
Khanum, Ghazala;
Haq, Nazrul;
Butcher, Ray J.;
Srivastava, Sanjay Kumar;
Javed, Saleem

Publication type:

Article

Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol.

Published in:

ChemistrySelect, 2024, v. 9, n. 44, p. 1, doi. 10.1002/slct.202402072

By:

Fatima, Aysha;
Siddiqui, Nazia;
Saral, A.;
Shahid, Mudassar;
Javed, Saleem

Publication type:

Article

Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2,6-diaminopyridine.

Published in:

Spectroscopy Letters, 2025, v. 58, n. 2, p. 195, doi. 10.1080/00387010.2024.2424453

By:

Savita, Sandhya;
Fatima, Aysha;
Bhattacharya, Prabuddha;
Saral, A.;
Haq, Nazrul;
Muthu, S.;
Sahu, Bharat Lal;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article