المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/journal_contribution/BOILED-Egg_prediction_of_gastrointestinal_absorption_and_blood-brain_barrier_permeability_for_top_10_compounds_/15118275

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.s001

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/journal_contribution/Known_ACE_inhibitors_/15118278

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.s002

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/journal_contribution/Molecular_docking_results_for_top_10_molecules_drug_candidates_/15118284

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.s003

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/journal_contribution/ZINC_PubChem_Molinspiration_examination_and_Lipinski_rule_of_5_for_top_10_molecules_/15118290

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.s005

المؤلفون: Souvik Banerjee (2015404), Shalini Yadav (6246062), Sourav Banerjee (3337731), Sayo O. Fakayode (1691464), Jyothi Parvathareddy (331384), Walter Reichard (11585491), Surekha Surendranathan (11585494), Foyez Mahmud (1497745), Ryan Whatcott (11585497), Joshua Thammathong (11585500), Bernd Meibohm (110267), Duane D. Miller (238777), Colleen B. Jonsson (132961), Kshatresh Dutta Dubey (1583317)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Biotechnology, Cancer, Mental Health, Infectious Diseases, Virology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, md simulations identified, impressively high accuracy, find different indications, binding affinity significantly, acute viral pneumonia, rational drug design, 10 drug candidates, based drug design, drug bank database, based virtual screening, promising virtual hits, pro , 50 , 19 antiviral therapeutics, drug bank, based screening, promising hits, vitro <

Relation: https://figshare.com/articles/journal_contribution/Drug_Repurposing_to_Identify_Nilotinib_as_a_Potential_SARS-CoV_2_Main_Protease_Inhibitor_Insights_from_a_Computational_and_i_In_Vitro_i_Study/16836841

الاتاحة: https://doi.org/10.1021/acs.jcim.1c00524.s001

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/figure/_a-j_Stick_representation_showing_interactions_between_the_top_10_molecules_and_target_protein_PDB_ID_6U26_/15118302

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.g003

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/dataset/Parameters_such_as_molecular_formula_weight_atoms_fractions_hydrogen_bond_acceptors_and_donors_for_the_top_10_compounds_/15118287

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.s004

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/figure/Image_showing_the_active_site_pocket_residues_in_ball_and_stick_representation_/15118299

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.g002

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/figure/LIGPLOT_for_6U26_showing_the_active_site_pocket_from_PDBsum_71_/15118296

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.g001

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/figure/Radar_charts_of_the_10_candidate_molecules_/15118305

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.g004

المؤلفون: Rida Zainab (11237448), Afshan Kaleem (648996), Michał B. Ponczek (11237451), Roheena Abdullah (641614), Mehwish Iqtedar (641617), Daniel C. Hoessli (11237454)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, ACE, binding, PCSK 9, ZINCPHARMER, research, protein-ligand, pharmacophore, atherosclerosis drug development, RMSD, compound, Molecular dynamics results, interaction, kcal, 10 drug candidates, model, inhibitor

Relation: https://figshare.com/articles/figure/RMSD_Ligand_heavy_atoms_in_time_of_simulation_/15118308

الاتاحة: https://doi.org/10.1371/journal.pone.0255523.g005