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Journal of Biomolecular Structure & Dynamics|May 21, 2021
Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble dockingJurica Novak, Hrvoje Rimac, Shivananda Kandagalla, et al.Journal of Biomolecular Structure & Dynamics|December 21, 2020
Electronic properties investigation of human dihydrofolate reductase complexes with ligandsVladislav Naumovich, Maria Grishina, Jurica Novak, et al.Journal of Biomolecular Structure & Dynamics|October 18, 2021
Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble dockingShivananda Kandagalla, Jurica Novak, Sharath Belenahalli Shekarappa, et al.Journal of Biomolecular Structure & Dynamics|October 9, 2023
Design, one-pot synthesis, computational and biological evaluation of diaryl benzimidazole derivatives as MEK inhibitorsTeja Ram, Ankit Kumar Singh, Prateek Pathak, et al.Pharmaceuticals (Basel, Switzerland)|June 1, 2023
Can Resveratrol Influence the Activity of 11β-Hydroxysteroid Dehydrogenase Type 1? A Combined In Silico and In Vivo StudyJurica Novak, Vadim E Tseilikman, Olga B Tseilikman, et al.Journal of Biomolecular Structure & Dynamics|May 8, 2023
Virtual screening, structure based pharmacophore mapping, and molecular simulation studies of pyrido[2,3-d]pyrimidines as selective thymidylate synthase inhibitorsAdarsh Kumar, Jurica Novak, Ankit Kumar Singh, et al.Chemical Biology & Drug Design|January 16, 2026
Design, Synthesis, and Anticancer Assessment of Benzylated Pyrrole-Based Pyrido[2,3-d]Pyrimidines as Thymidylate Synthase InhibitorsAdarsh Kumar, Sonu Rajput, Ankit Kumar Singh, et al.Chemistry & Biodiversity|June 14, 2023
Green Synthesis of Genistein-Fortified Zinc Ferrite Nanoparticles as a Potent Hepatic Cancer Inhibitor: Validation through Experimental and Computational StudiesChiagoziem A Otuechere, Netra P Neupane, Adewale Adewuyi, et al.Journal of Computer-Aided Molecular Design|October 25, 2025
Pyrimidin-4-bromobenzenesulfonamide/-4-nitrobenzenesulfonamide hybrids as potential BRAF<sup>V600E</sup> inhibitors: experimental, computational and biological evaluationsAnkit Kumar Singh, Adarsh Kumar, Harshwardhan Singh, et al.Scientific Reports|October 8, 2025
Targeted design, synthesis, molecular dynamics, ADME and in -vitro anticancer assessment of oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids as potential BRAF<sup>V600E</sup> inhibitorsAnkit Kumar Singh, Adarsh Kumar, Harshwardhan Singh, et al.Pageof 4