G. Khanum

发表

Conformational Stability, Quantum computational, Spectroscopic, Molecular Docking and Molecular Dynamic Simulation study of 2-Hydroxy-1-Naphthaldehyde

Meenakshi Singh, S. Muthu, S. Javed, 2022, Journal of Molecular Structure.

N-Methyl-N-arylformamides: Synthesis and Interaction of with Carbonic Anhydrase (PDB: 3FW3) and Nuclease (PDB: 6O70) Enzymes via In Silico Molecular Docking

T. Ara, B. Lone, R. A. Rather, 2023, Russian Journal of General Chemistry.

Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management

B. A. Shah, M. Rizvi, S. Javed, 2023, Journal of molecular structure.

Experimental Spectroscopic (FT-IR, 1H and 13C 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

R. Butcher, S. Javed, N. Siddiqui, 2022, Polycyclic Aromatic Compounds.

Spectroscopic Quantum Chemical and Molecular Docking Study of 5,7-Dibromo-8-Quinolinol and Its Spectrophotometrically Investigated Niobium (V) Complex

S. Javed, N. Agnihotri, Chetna Dhonchak, 2022, Polycyclic Aromatic Compounds.

Synthesis, Single Crystal, Characterization and Computational Study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide

S. Srivastava, R. Butcher, S. Javed, 2021, Journal of Molecular Structure.

Ethyl 2-amino-4-methylthiophene-3-carboxylate

R. Butcher, Pooja Sharma, Aysha Fatima, 2021, IUCrData.

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

S. Javed, N. Siddiqui, Aysha Fatima, 2022, Polycyclic Aromatic Compounds.

Synthesis, Single crystal X-ray, DFT, Hirshfeld Surface and molecular docking studies of 9-(2,4-dichlorophenyl)-4a-hydroxy-tetramethyl-octahydro-1H-xanthene-1,8(2H)-dione.

S. Srivastava, R. Butcher, S. Muthu, 2022, Journal of Molecular Structure.

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

Arif Ali, Mayank Gupta, S. Javed, 2022, Crystals.

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

S. Srivastava, S. Javed, R. Butcher, 2022, Polycyclic Aromatic Compounds.

Dimeric ZnII complex of carboxylate-appended (2-pyridyl)alkylamine ligand and Exploration of experimental, theoretical, molecular docking and electronic excitation studies of ligand

Shashikant, S. Javed, N. Siddiqui, 2022, Journal of Molecular Structure.

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

S. Srivastava, S. Javed, R. Butcher, 2022, Polycyclic Aromatic Compounds.

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

R. Butcher, S. Javed, N. Siddiqui, 2023, Polycyclic Aromatic Compounds.

Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management

B. A. Shah, M. Rizvi, S. Javed, 2023, Journal of molecular structure.

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

S. Srivastava, R. Butcher, S. Javed, 2022, Polycyclic Aromatic Compounds.

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

S. Javed, N. Siddiqui, P. Bhattacharya, 2023, Journal of biomolecular structure & dynamics.

Copper(II) Monomer Bearing Phenolate-Based Ligand: Theoretical and Experimental Visions

P. Tyagi, S. Javed, K. Althubeiti, 2022, Polycyclic Aromatic Compounds.

Quantum Chemical, Spectroscopic, Hirshfeld surface and Molecular Docking studies on 2-aminobenzothiazole

M. Kumar, Meenakshi Singh, S. Javed, 2021, Journal of Molecular Structure.

Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights

D. Choquesillo-Lazarte, S. Javed, Akhilesh Kumar, 2023, Polycyclic Aromatic Compounds.

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

S. Javed, N. Siddiqui, Aysha Fatima, 2022, Polycyclic Aromatic Compounds.

Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug

S. Javed, N. Siddiqui, Aysha Fatima, 2021, Journal of Molecular Liquids.

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

S. Javed, N. Siddiqui, Aysha Fatima, 2023, Zeitschrift für Physikalische Chemie.

Molecular Docking, Dynamic Simulation and DFT Approach to Noble “2-Hydrazinobenzothiazole” Compound

S. Javed, K. Althubeiti, N. Siddiqui, 2023 .

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

Meenakshi Singh, S. Javed, Musheer Ahmad, 2022, Polycyclic Aromatic Compounds.

Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride

S. Javed, N. Siddiqui, Aysha Fatima, 2022, Journal of Molecular Structure.

Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate

S. Javed, N. Siddiqui, Aysha Fatima, 2021, Chemical Physics Letters.

Synthesis, crystal structure, DFT, Hirshfeld surface, 3D energy frameworks analysis and Molecular Docking of pyrimidine derivative: A Theoretical and experimental approach

S. Javed, N. Siddiqui, Aysha Fatima, 2023, Chemical Physics Impact.

Quantum Computational, Spectroscopic Characterization, Hirshfeld Analysis & Molecular docking Studies on p-Toluenesulfonic Acid (p-TSA) or Tosylic Acid

S. Javed, R. Javed, N. Siddiqui, 2023, Chemical Physics Impact.

Exploration of Experimental, Theoretical, Molecular Docking, and Electronic Excitation Studies of Carboxylate-Appended (2-Pyridyl)Alkylamine Ligand†

S. Javed, N. Siddiqui, Akram Ali, 2023, Polycyclic Aromatic Compounds.