Rohit Shukla

High-throughput rational design of the remdesivir binding site in the RdRp of SARS-CoV-2: implications for potential resistance

Aditya K. Padhi, Rohit Shukla, Prakash Saudagar et al. · iScience · 2020 · 81 citations · Full text

Life Sciences, Molecular Biology, Drug Design +16

Structure-based screening and molecular dynamics simulations offer novel natural compounds as potential inhibitors of<i>Mycobacterium tuberculosis</i>isocitrate lyase

Rohit Shukla, Harish Shukla, Amit Sonkar et al. · Journal of Biomolecular Structure and Dynamics · 2017 · 78 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study

Rajesh Kumar Pathak, Ayushi Gupta, Rohit Shukla et al. · Computational Biology and Chemistry · 2018 · 78 citations

Pharmacy, Medicinal Chemistry, Pharmacology +16

Virtual screening, pharmacokinetics, molecular dynamics and binding free energy analysis for small natural molecules against cyclin-dependent kinase 5 for Alzheimer’s disease

Rohit Shukla, Tiratha Raj Singh · Journal of Biomolecular Structure and Dynamics · 2019 · 65 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

Distant Phe345 mutation compromises the stability and activity of Mycobacterium tuberculosis isocitrate lyase by modulating its structural flexibility

Harish Shukla, Rohit Shukla, Amit Sonkar et al. · Scientific Reports · 2017 · 64 citations · Full text

Life Sciences, Biochemistry, Molecular Biology +17