Aysha Fatima

DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

Aysha Fatima, Himanshu Arora, Prabuddha Bhattacharya et al. · Journal of Molecular Structure · 2022 · 69 citations

Natural Sciences, Chemistry, Physics +13

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

Aysha Fatima, Juli Bhadoria, Sanjay K. Srivastava et al. · Journal of Molecular Liquids · 2021 · 62 citations

Natural Sciences, Chemistry, Physics +17

RETRACTED: 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 Manzer Manhas, Aysha Fatima, Indresh Verma et al. · Journal of Molecular Structure · 2022 · 61 citations

Natural Sciences, Chemical Engineering, Chemistry +17

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

Aysha Fatima, Ghazala Khanum, Sandhya Savita et al. · Journal of Molecular Liquids · 2021 · 54 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole

Aysha Fatima, Km. Pooja, Sandhya Savita et al. · Journal of Molecular Structure · 2021 · 52 citations

Pharmacy, Chemistry, Medicinal Chemistry +16