Publikationer i Jan Kihlbergs grupp

Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br

Poongavanam, Vasanthanathan; Atilaw, Yoseph; Siegel, Stephan; Giese, Anja et al.

Ingår i Journal of Medicinal Chemistry, s. 13029-13040, 2022.

DOI för Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br Ladda ner fulltext (pdf) av Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br

Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor

Ge, Changrong; Weisse, Sylvia; Xu, Bingze; Dobritzsch, Doreen et al.

Ingår i Annals of the Rheumatic Diseases, s. 480-489, 2022.

DOI för Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor Ladda ner fulltext (pdf) av Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor

Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction

Begnini, Fabio; Geschwindner, Stefan; Johansson, Patrik; Wissler, Lisa et al.

Ingår i Journal of Medicinal Chemistry, s. 3473-3517, 2022.

DOI för Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction Ladda ner fulltext (pdf) av Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction

Enhancing preclinical drug discovery with artificial intelligence

Vijayan, R. S. K.; Kihlberg, Jan; Cross, Jason B.; Poongavanam, Vasanthanathan

Ingår i Drug Discovery Today, s. 967-984, 2022.

DOI för Enhancing preclinical drug discovery with artificial intelligence Ladda ner fulltext (pdf) av Enhancing preclinical drug discovery with artificial intelligence

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Luttens, Andreas; Gullberg, Hjalmar; Abdurakhmanov, Eldar; Vo, Duy Duc et al.

Ingår i Journal of the American Chemical Society, s. 2905-2920, 2022.

DOI för Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses Ladda ner fulltext (pdf) av Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

PROTAC cell permeability and oral bioavailability: a journey into uncharted territory

Poongavanam, Vasanthanathan; Kihlberg, Jan

Ingår i Future Medicinal Chemistry, s. 123-126, 2022.

DOI för PROTAC cell permeability and oral bioavailability: a journey into uncharted territory

Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology

Kampen, Stefanie; Vo, Duc Duy; Zhang, Xiaoqun; Panel, Nicolas et al.

Ingår i Angewandte Chemie International Edition, s. 18022-18030, 2021.

DOI för Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology Ladda ner fulltext (pdf) av Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology

Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies

Begnini, Fabio; Poongavanam, Vasanthanathan; Atilaw, Yoseph; Erdélyi, Máté et al.

Ingår i ACS Medicinal Chemistry Letters, s. 983-990, 2021.

DOI för Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies Ladda ner fulltext (pdf) av Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Caron, Giulia; Kihlberg, Jan; Goetz, Gilles; Ratkova, Ekaterina et al.

Ingår i ACS Medicinal Chemistry Letters, s. 13-23, 2021.

DOI för Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Mining Natural Products for Macrocycles to Drug Difficult Targets

Begnini, Fabio; Poongavanam, Vasanthanathan; Over, Bjorn; Castaldo, Marie et al.

Ingår i Journal of Medicinal Chemistry, s. 1054-1072, 2021.

DOI för Mining Natural Products for Macrocycles to Drug Difficult Targets Ladda ner fulltext (pdf) av Mining Natural Products for Macrocycles to Drug Difficult Targets

Fragment-based design of selective GPCR ligands guided by free energy simulations

Matricon, Pierre; Vo, Duc Duy; Gao, Zhan-Guo; Kihlberg, Jan et al.

Ingår i Chemical Communications, s. 12305-12308, 2021.

DOI för Fragment-based design of selective GPCR ligands guided by free energy simulations Ladda ner fulltext (pdf) av Fragment-based design of selective GPCR ligands guided by free energy simulations

Solution Conformations Shed Light on PROTAC Cell Permeability

Atilaw, Yoseph; Poongavanam, Vasanthanathan; Svensson Nilsson, Caroline; Nguyen, Duy et al.

Ingår i ACS Medicinal Chemistry Letters, s. 107-114, 2021.

DOI för Solution Conformations Shed Light on PROTAC Cell Permeability Ladda ner fulltext (pdf) av Solution Conformations Shed Light on PROTAC Cell Permeability

Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution

Bogaerts, Jonathan; Atilaw, Yoseph; Peintner, Stefan; Aerts, Roy et al.

Ingår i RSC Advances, s. 4200-4208, 2021.

DOI för Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution Ladda ner fulltext (pdf) av Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution

Predicting the permeability of macrocycles from conformational sampling – limitations of molecular flexibility

Poongavanam, Vasanthanathan; Atilaw, Yoseph; Ye, Sofie; Ermondi, Giuseppe et al.

Ingår i Journal of Pharmaceutical Sciences, s. 301-313, 2020.

DOI för Predicting the permeability of macrocycles from conformational sampling – limitations of molecular flexibility

Solubility prediction in the bRo5 chemical space: where are we right now?

Ermondi, Giuseppe; Poongavanam, Vasanthanathan; Vallaro, Maura; Kihlberg, Jan et al.

Ingår i ADMET and DMPK, s. 207-214, 2020.

DOI för Solubility prediction in the bRo5 chemical space: where are we right now? Ladda ner fulltext (pdf) av Solubility prediction in the bRo5 chemical space: where are we right now?

Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs

Danelius, Emma; Poongavanam, Vasanthanathan; Peintner, Stefan; Wieske, Lianne H. E. et al.

Ingår i Chemistry - A European Journal, s. 5231-5244, 2020.

DOI för Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs

Drug Syntheses Beyond the Rule of 5

Tyagi, Mohit; Begnini, Fabio; Poongavanam, Vasanthanathan; Doak, Bradley C. et al.

Ingår i Chemistry - A European Journal, s. 49-88, 2020.

DOI för Drug Syntheses Beyond the Rule of 5

Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1

Yang, Jie; Talibov, Vladimir O; Peintner, Stefan; Rhee, Claire et al.

Ingår i ACS Omega, s. 3979-3995, 2020.

DOI för Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1 Ladda ner fulltext (pdf) av Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1

Attempts to develop a cell-based assay for Diabetic Kidney Disease

Lindfors, Lina; Palm, Fredrik; Kihlberg, Jan

Is GPR146 really the receptor for proinsulin C-peptide?

Lindfors, Lina; Sundström, Linda; Fröderberg Roth, Linda; Meuller, Johan et al.

Ingår i Bioorganic & Medicinal Chemistry Letters, 2020.

DOI för Is GPR146 really the receptor for proinsulin C-peptide? Ladda ner fulltext (pdf) av Is GPR146 really the receptor for proinsulin C-peptide?

Tissue Specific Binding of Radiolabelled C-Peptide in Healthy and Diabetic Rats

Nensén, Oskar; Lindfors, Lina; Fasching, Angelica; Kihlberg, Jan et al.

Docking Finds GPCR Ligands in Dark Chemical Matter

Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas et al.

Ingår i Journal of Medicinal Chemistry, s. 613-620, 2020.

DOI för Docking Finds GPCR Ligands in Dark Chemical Matter

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

Peng, Cheng; Atilaw, Yoseph; Wang, Jinan; Xu, Zhijian et al.

Ingår i ACS Omega, s. 22245-22250, 2019.

DOI för Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study Ladda ner fulltext (pdf) av Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry

Caron, Giulia; Kihlberg, Jan; Ermondi, Giuseppe

Ingår i Medicinal research reviews (Print), s. 1707-1729, 2019.

DOI för Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry

Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di-, and Tri-Hydroxypentanones

Al-Smadi, Derar; Enugala, Thilak Reddy; Kessler, Vadim; Mhasal, Anil Rhanu et al.

Ingår i Journal of Organic Chemistry, s. 6982-6991, 2019.

DOI för Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di-, and Tri-Hydroxypentanones

Cyclophilin Succumbs to a Macrocyclic Chameleon

Doak, Bradley C.; Kihlberg, Jan

Ingår i Journal of Medicinal Chemistry, s. 9469-9472, 2018.

DOI för Cyclophilin Succumbs to a Macrocyclic Chameleon

Toward the Design of Molecular Chameleons: Flexible Shielding of an Amide Bond Enhances Macrocycle Cell Permeability

Tyagi, Mohit; Poongavanam, Vasanthanathan; Lindhagen, Marika; Pettersen, Anna et al.

Ingår i Organic Letters, s. 5737-5742, 2018.

DOI för Toward the Design of Molecular Chameleons: Flexible Shielding of an Amide Bond Enhances Macrocycle Cell Permeability

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Poongavanam, Vasanthanathan; Danelius, Emma; Peintner, Stefan; Alcaraz, Lilian et al.

Ingår i ACS Omega, s. 11742-11757, 2018.

DOI för Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations? Ladda ner fulltext (pdf) av Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Dynamics Determine Signaling in a Multicomponent System Associated with Rheumatoid Arthritis

Lindgren, Cecilia; Tyagi, Mohit; Viljanen, Johan V.; Toms, Johannes et al.

Ingår i Journal of Medicinal Chemistry, s. 4774-4790, 2018.

DOI för Dynamics Determine Signaling in a Multicomponent System Associated with Rheumatoid Arthritis

Conformational Analysis of Rifampicin in Solution.

Wieske, Hermina; Danelius, Emma; Peintner, Stefan; Kihlberg, Jan et al.

2018.

Conformational Analysis of Rifampicin in Solution

Wieske, Hermina; Danelius, Emma; Peintner, Stefan; Kihlberg, Jan et al.

2018.

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

Sebastiano, Matteo Rossi; Doak, Bradley C.; Backlund, Maria; Poongavanam, Vasanthanathan et al.

Ingår i Journal of Medicinal Chemistry, s. 4189-4202, 2018.

DOI för Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

Conformational Analysis of Rifampicin in Solution

Wieske, Hermina; Danelius, Emma; Peintner, Stefan; Kihlberg, Jan et al.

2018.

Ladda ner fulltext (pdf) av Conformational Analysis of Rifampicin in Solution

The Solvent Polarity Dependence of Macrocycles’ Conformations

Peintner, Stefan; Danelius, Emma; Poongavanam, Vasanthanathan; Erdelyi, Mate et al.

2018.

Ladda ner fulltext (pdf) av The Solvent Polarity Dependence of Macrocycles’ Conformations

Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space

Poongavanam, Vasanthanathan; Doak, Bradley Croy; Kihlberg, Jan

Ingår i Current Opinion in Chemical Biology, s. 23-29, 2018.

DOI för Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space

A Shared Epitope of Collagen Type XI and Type II Is Recognized by Pathogenic Antibodies in Mice and Human with Arthritis

Tong, Dongmei; Lönnblom, Erik; Yau, Anthony C. Y.; Nandakumar, Kutty Selva et al.

Ingår i Frontiers in Immunology, 2018.

DOI för A Shared Epitope of Collagen Type XI and Type II Is Recognized by Pathogenic Antibodies in Mice and Human with Arthritis Ladda ner fulltext (pdf) av A Shared Epitope of Collagen Type XI and Type II Is Recognized by Pathogenic Antibodies in Mice and Human with Arthritis

Metabolite aberrations in early diabetes detected in rat kidney using mass spectrometry imaging

Bergman, Hilde-Marlene; Lindfors, Lina; Palm, Fredrik; Kihlberg, Jan et al.

Ingår i Analytical and Bioanalytical Chemistry, s. 2809-2816, 2019.

DOI för Metabolite aberrations in early diabetes detected in rat kidney using mass spectrometry imaging Ladda ner fulltext (pdf) av Metabolite aberrations in early diabetes detected in rat kidney using mass spectrometry imaging

Detection And Isolation Of Antigen Specific B Cells In Patients With Rheumatoid Arthritis

Nilsson, J.; Bergquist, M.; Onnheim, K.; Mårtensson, I-L et al.

Ingår i Annals of the Rheumatic Diseases, s. 779-779, 2017.

DOI för Detection And Isolation Of Antigen Specific B Cells In Patients With Rheumatoid Arthritis

T cells specific for post-translational modifications escape intrathymic tolerance induction

Raposo, Bruno; Merky, Patrick; Lundqvist, Christina; Yamada, Hisakata et al.

Ingår i Nature Communications, 2018.

DOI för T cells specific for post-translational modifications escape intrathymic tolerance induction Ladda ner fulltext (pdf) av T cells specific for post-translational modifications escape intrathymic tolerance induction

Cutting Edge: Processing of Oxidized Peptides in Macrophages Regulates T Cell Activation and Development of Autoimmune Arthritis

Yang, Min; Haase, Claus; Viljanen, Johan V.; Xu, Bingze et al.

Ingår i Journal of Immunology, s. 3937-3942, 2017.

DOI för Cutting Edge: Processing of Oxidized Peptides in Macrophages Regulates T Cell Activation and Development of Autoimmune Arthritis

Synthesis of substrates for aldolase-catalyzed reactions: A comparison of methods for the synthesis of substituted phenylacetaldehydes

Al-Smadi, Derar; Enugala, Thilak Reddy; Norberg, Thomas; Kihlberg, Jan et al.

Ingår i Synlett, s. 1187-1190, 2018.

DOI för Synthesis of substrates for aldolase-catalyzed reactions: A comparison of methods for the synthesis of substituted phenylacetaldehydes

Reactive Oxygen Species Regulate Both Priming and Established Arthritis, but with Different Mechanisms

Sareila, Outi; Hagert, Cecilia; Kelkka, Tiina; Linja, Marjo et al.

Ingår i Antioxidants and Redox Signaling, s. 1473-1490, 2017.

DOI för Reactive Oxygen Species Regulate Both Priming and Established Arthritis, but with Different Mechanisms

Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design

Poongavanam, Vasanthanathan; Vigneshwaran, Namashivayam; Vanagamudi, Murugesan; Hadi Al, Shamaileh et al.

Ingår i WIREs Comput Mol Sci, 2018.

DOI för Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design

Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage

Ge, Changrong P; Tong, Dongmei R; Liang, Bibo T; Lönnblom, Erik S et al.

Ingår i JCI INSIGHT, 2017.

DOI för Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage

How Big Is Too Big for Cell Permeability?

Matsson, Pär; Kihlberg, Jan

Ingår i Journal of Medicinal Chemistry, s. 1662-1664, 2017.

DOI för How Big Is Too Big for Cell Permeability?

Drug discovery beyond the rule of 5-Opportunities and challenges

Doak, Bradley C.; Kihlberg, Jan

Ingår i Expert Opinion on Drug Discovery, s. 115-119, 2017.

DOI för Drug discovery beyond the rule of 5-Opportunities and challenges

Structural and conformational determinants of macrocycle cell permeability

Over, Bjorn; Matsson, Pär; Tyrchan, Christian; Artursson, Per et al.

Ingår i Nature Chemical Biology, s. 1065-+, 2016.

DOI för Structural and conformational determinants of macrocycle cell permeability

Macrocyclic Prodrugs of a Selective Nonpeptidic Direct Thrombin Inhibitor Display High Permeability, Efficient Bioconversion but Low Bioavailability

Andersson, Vincent; Bergström, Fredrik; Branalt, Jonas; Grönberg, Gunnar et al.

Ingår i Journal of Medicinal Chemistry, s. 6658-6670, 2016.

DOI för Macrocyclic Prodrugs of a Selective Nonpeptidic Direct Thrombin Inhibitor Display High Permeability, Efficient Bioconversion but Low Bioavailability

Cell permeability beyond the rule of 5

Matsson, Pär; Doak, Bradley C.; Over, Björn; Kihlberg, Jan

Ingår i Advanced Drug Delivery Reviews, s. 42-61, 2016.

DOI för Cell permeability beyond the rule of 5

Collagen epitope expression on B cells is sufficient to confer tolerance to collagen-induced arthritis

Andersson, Sofia E. M.; Eneljung, Tove; Tengvall, Sara; Jirholt, Pernilla et al.

Ingår i Arthritis Research & Therapy, 2016.

DOI för Collagen epitope expression on B cells is sufficient to confer tolerance to collagen-induced arthritis Ladda ner fulltext (pdf) av Collagen epitope expression on B cells is sufficient to confer tolerance to collagen-induced arthritis

Gene Therapy Induces Antigen-Specific Tolerance in Experimental Collagen-Induced Arthritis

Tengvall, Sara; Eneljung, Tove; Jirholt, Pernilla; Turesson, Olof et al.

Ingår i PLOS ONE, 2016.

DOI för Gene Therapy Induces Antigen-Specific Tolerance in Experimental Collagen-Induced Arthritis Ladda ner fulltext (pdf) av Gene Therapy Induces Antigen-Specific Tolerance in Experimental Collagen-Induced Arthritis

How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets.

Doak, Bradley C; Zheng, Jie; Dobritzsch, Doreen; Kihlberg, Jan

Ingår i Journal of Medicinal Chemistry, s. 2312-2327, 2016.

DOI för How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets.

Hydroxyethylene isosteres introduced in type II collagen fragments substantially alter the structure and dynamics of class II MHC A(q)/glycopeptide complexes

Lindgren, Cecilia; Andersson, Ida E.; Berg, Lotta; Dobritzsch, Doreen et al.

Ingår i Organic and biomolecular chemistry, s. 6203-6216, 2015.

DOI för Hydroxyethylene isosteres introduced in type II collagen fragments substantially alter the structure and dynamics of class II MHC A(q)/glycopeptide complexes Ladda ner fulltext (pdf) av Hydroxyethylene isosteres introduced in type II collagen fragments substantially alter the structure and dynamics of class II MHC A(q)/glycopeptide complexes

Mild Oxidative Cleavage of 9-BBN-Protected Amino Acid Derivatives

Ankner, Tobias; Norberg, Thomas; Kihlberg, Jan

Ingår i European Journal of Organic Chemistry, s. 3767-3770, 2015.

DOI för Mild Oxidative Cleavage of 9-BBN-Protected Amino Acid Derivatives

Macrocyclic drugs and clinical candidates - what are the limits of oral bioavailability?

Doak, Bradley; Over, Bjorn; Giordanetto, Fabrizio; Kihlberg, Jan

Ingår i Abstracts of Papers of the American Chemical Society, 2014.

Macrocyclic drugs and clinical candidates: what can medicinal chemists learn from their properties?

Giordanetto, Fabrizio; Kihlberg, Jan

Ingår i Journal of Medicinal Chemistry, s. 278-95, 2014.

DOI för Macrocyclic drugs and clinical candidates: what can medicinal chemists learn from their properties?

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

Doak, Bradley Croy; Over, Bjorn; Giordanetto, Fabrizio; Kihlberg, Jan

Ingår i Chemistry and Biology, s. 1115-1142, 2014.

DOI för Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

Impact of Stereospecific Intramolecular Hydrogen Bonding on Cell Permeability and Physicochemical Properties

Over, Bjorn; McCarren, Patrick; Artursson, Per; Foley, Michael et al.

Ingår i Journal of Medicinal Chemistry, s. 2746-2754, 2014.

DOI för Impact of Stereospecific Intramolecular Hydrogen Bonding on Cell Permeability and Physicochemical Properties