Lead optimization articles within Scientific Reports

Featured

• Article
  02 September 2023 | Open Access

  Substituted salicylic acid analogs offer improved potency against multidrug-resistant Neisseria gonorrhoeae and good selectivity against commensal vaginal bacteria

  • Hanan Almolhim
  • , Ahmed E. M. Elhassanny
  •  & Paul R. Carlier

• Article
  07 May 2023 | Open Access

  Designing highly potent compounds using a chemical language model

  • Hengwei Chen
  •  & Jürgen Bajorath

• Article
  14 September 2022 | Open Access

  Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders

  • Sven Ruf
  • , Sridharan Rajagopal
  •  & Aimo Kannt

• Article
  27 July 2022 | Open Access

  Optimization of the 4-anilinoquin(az)oline scaffold as epidermal growth factor receptor (EGFR) inhibitors for chordoma utilizing a toxicology profiling assay platform

  • Andrew A. Bieberich
  • , Tuomo Laitinen
  •  & Christopher R. M. Asquith

• Article
  08 July 2022 | Open Access

  Conjugates of urolithin A with NSAIDs, their stability, cytotoxicity, and anti-inflammatory potential

  • Maciej Korczak
  • , Piotr Roszkowski
  •  & Jakub P. Piwowarski

• Article
  21 February 2022 | Open Access

  Design, synthesis and evaluation of novel 2-oxoindoline-based acetohydrazides as antitumor agents

  • Do T. M. Dung
  • , Eun J. Park
  •  & Nguyen-Hai Nam

• Article
  27 October 2021 | Open Access

  The effect of fatty diacid acylation of human PYY_3-36 on Y₂ receptor potency and half-life in minipigs

  • Søren Østergaard
  • , Johan F. Paulsson
  •  & Birgitte S. Wulff

• Article
  08 July 2021 | Open Access

  Identification of V6.51L as a selectivity hotspot in stereoselective A_2B adenosine receptor antagonist recognition

  • Xuesong Wang
  • , Willem Jespers
  •  & Hugo Gutiérrez-de-Terán

• Article
  16 June 2021 | Open Access

  Improvement in aqueous solubility of achiral symmetric cyclofenil by modification to a chiral asymmetric analog

  • Junki Morimoto
  • , Kazunori Miyamoto
  •  & Minoru Ishikawa

• Article
  18 March 2021 | Open Access

  In vivo uptake of antisense oligonucleotide drugs predicted by ab initio quantum mechanical calculations

  • Henrik Frydenlund Hansen
  • , Nanna Albaek
  •  & Troels Koch

• Article
  25 September 2020 | Open Access

  Exploring the action of RGDV-gemcitabine on tumor metastasis, tumor growth and possible action pathway

  • Xiaoyi Zhang
  • , Jinhuan Zhang
  •  & Shiqi Peng

• Article
  30 December 2019 | Open Access

  Synthesis and Evaluation of Anisomelic acid-like Compounds for the Treatment of HPV-Mediated Carcinomas

  • Rajendran Senthilkumar
  • , Yury Brusentsev
  •  & John Elias Eriksson

• Article
  09 May 2019 | Open Access

  Novel CMKLR1 Inhibitors for Application in Demyelinating Disease

  • Vineet Kumar
  • , Melissa LaJevic
  •  & Brian A. Zabel

• Article
  08 April 2019 | Open Access

  On resin click-chemistry-mediated synthesis of novel enkephalin analogues with potent anti-nociceptive activity

  • Azzurra Stefanucci
  • , Wei Lei
  •  & Adriano Mollica

• Article
  07 February 2019 | Open Access

  Intraperitoneal delivery of a novel drug‐like compound improves disease severity in severe and intermediate mouse models of Spinal Muscular Atrophy

  • E. Y. Osman
  • , A. Rietz
  •  & E. J. Androphy

• Article
  13 November 2018 | Open Access

  Small Molecule Antagonists of NAADP-Induced Ca²⁺ Release in T-Lymphocytes Suggest Potential Therapeutic Agents for Autoimmune Disease

  • Bo Zhang
  • , Joanna M Watt
  •  & Barry V. L. Potter

• Article
  05 July 2018 | Open Access

  Discovery of Mcl-1 inhibitors from integrated high throughput and virtual screening

  • Ahmed S. A. Mady
  • , Chenzhong Liao
  •  & Zaneta Nikolovska-Coleska

• Article
  13 June 2018 | Open Access

  Synthesis, antimicrobial activity and conformational analysis of the class IIa bacteriocin pediocin PA-1 and analogs thereof

  • François Bédard
  • , Riadh Hammami
  •  & Eric Biron

• Article
  08 May 2018 | Open Access

  Nitrothiophene carboxamides, a novel narrow spectrum antibacterial series: Mechanism of action and Efficacy

  • Shahul Hameed P
  • , Nagakumar Bharatham
  •  & Santanu Datta

• Article
  26 April 2018 | Open Access

  High throughput evaluation of macrocyclization strategies for conformer stabilization

  • Dan Sindhikara
  •  & Ken Borrelli

• Article
  26 March 2018 | Open Access

  Structure-based discovery of mPGES-1 inhibitors suitable for preclinical testing in wild-type mice as a new generation of anti-inflammatory drugs

  • Kai Ding
  • , Ziyuan Zhou
  •  & Chang-Guo Zhan

• Article
  29 January 2018 | Open Access

  Diversity Modification and Structure-Activity Relationships of Two Natural Products 1β-hydroxy Alantolactone and Ivangustin as Potent Cytotoxic Agents

  • Jiang-Jiang Tang
  • , Qiu-Rui He
  •  & Jin-Ming Gao

• Article
  23 January 2018 | Open Access

  New 5-Aryl-Substituted 2-Aminobenzamide-Type HDAC Inhibitors with a Diketopiperazine Group and Their Ameliorating Effects on Ischemia-Induced Neuronal Cell Death

  • Yoshiyuki Hirata
  • , Tsutomu Sasaki
  •  & Shinichi Uesato

• Article
  14 December 2017 | Open Access

  Inhibition of human kynurenine aminotransferase isozymes by estrogen and its derivatives

  • Gayan S. Jayawickrama
  • , Alireza Nematollahi
  •  & W. Bret Church

• Article
  18 September 2017 | Open Access

  Discovery, Semisynthesis, Antiparasitic and Cytotoxic Evaluation of 14-Membered Resorcylic Acid Lactones and Their Derivatives

  • Xue-Qing Zhang
  • , Carmenza Spadafora
  •  & Chang-Lun Shao

• Article
  06 September 2017 | Open Access

  Lactoferrin-derived Peptides Active towards Influenza: Identification of Three Potent Tetrapeptide Inhibitors

  • Maria Carmina Scala
  • , Marina Sala
  •  & Pietro Campiglia

• Article
  14 August 2017 | Open Access

  Targeting Apolipoprotein E/Amyloid β Binding by Peptoid CPO_Aβ17-21 P Ameliorates Alzheimer’s Disease Related Pathology and Cognitive Decline

  • Shan Liu
  • , Shinae Park
  •  & Thomas Wisniewski

• Article
  03 August 2017 | Open Access

  Antimalarial troponoids, puberulic acid and viticolins; divergent synthesis and structure-activity relationship studies

  • Goh Sennari
  • , Ryo Saito
  •  & Toshiaki Sunazuka

• Article
  20 June 2017 | Open Access

  Seven-Membered Lactam Derivatives of Podophyllotoxins as New Pesticidal Agents

  • Xiaoyan Zhi
  • , Yuanyuan Zhang
  •  & Hui Xu

• Article
  08 June 2017 | Open Access

  Targeting Bacillus anthracis toxicity with a genetically selected inhibitor of the PA/CMG2 protein-protein interaction

  • Abigail L. Male
  • , Fedor Forafonov
  •  & Ali Tavassoli

• Article
  14 March 2017 | Open Access

  Steroidal[17,16-d]pyrimidines derived from dehydroepiandrosterone: A convenient synthesis, antiproliferation activity, structure-activity relationships, and role of heterocyclic moiety

  • Shaoyong Ke
  • , Liqiao Shi
  •  & Ziwen Yang

• Article
  03 March 2017 | Open Access

  SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

  • Antoine Daina
  • , Olivier Michielin
  •  & Vincent Zoete

• Article
  08 February 2017 | Open Access

  Synthesis, Fungicidal Activity, and Structure Activity Relationship of β-Acylaminocycloalkylsulfonamides against Botrytis cinerea

  • Chun-Hui Liu
  • , Xiao-Yuan Chen
  •  & Zi-Ning Cui

• Article
  03 February 2017 | Open Access

  Molecular mutagenesis of ppGpp: turning a RelA activator into an inhibitor

  • Jelena Beljantseva
  • , Pavel Kudrin
  •  & Vasili Hauryliuk

• Article
  10 January 2017 | Open Access

  Novel long-chain compounds with both immunomodulatory and MenA inhibitory activities against Staphylococcus aureus and its biofilm

  • Seoung-ryoung Choi
  • , Joel Frandsen
  •  & Prabagaran Narayanasamy

• Article
  05 December 2016 | Open Access

  Crystal structure-based discovery of a novel synthesized PARP1 inhibitor (OL-1) with apoptosis-inducing mechanisms in triple-negative breast cancer

  • Leilei Fu
  • , Shuya Wang
  •  & Liang Ouyang

• Article
  24 October 2016 | Open Access

  New Insecticidal Agents from Halogenation/Acylation of the Furyl-Ring of Fraxinellone

  • Yong Guo
  • , Ruige Yang
  •  & Hui Xu

• Article
  21 October 2016 | Open Access

  Novel Natural Product-like Caged Xanthones Bearing a Carbamate Moiety Exhibit Antitumor Potency and Anti-Angiogenesis Activity In vivo

  • Xiaoli Xu
  • , Yue Wu
  •  & Xiaojin Zhang

• Article
  26 September 2016 | Open Access

  Design, Synthesis and Evaluation of Novel Isoxazolines/Oxime Sulfonates of 2′(2′,6′)-(Di)Chloropodophyllotoxins as Insecticidal Agents

  • Mingqiao Yu
  • , Guangci Liu
  •  & Hui Xu

• Article
  16 September 2016 | Open Access

  Discovery and Optimization of N-Substituted 2-(4-pyridinyl)thiazole carboxamides against Tumor Growth through Regulating Angiogenesis Signaling Pathways

  • Wenbo Zhou
  • , Wenshu Tang
  •  & Yihua Chen

• Article
  16 August 2016 | Open Access

  Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists

  • Shenping Liu
  • , Leslie A. Dakin
  •  & Atli Thorarensen

• Article
  24 June 2016 | Open Access

  Intestinally-targeted TGR5 agonists equipped with quaternary ammonium have an improved hypoglycemic effect and reduced gallbladder filling effect

  • Hua Cao
  • , Zhi-Xiang Chen
  •  & Jian-Hua Shen

• Article
  26 May 2016 | Open Access

  First-in-class small molecule potentiators of cancer virotherapy

  • Mark H. Dornan
  • , Ramya Krishnan
  •  & Christopher N. Boddy

• Article
  18 February 2016 | Open Access

  The cannabinoid quinol VCE-004.8 alleviates bleomycin-induced scleroderma and exerts potent antifibrotic effects through peroxisome proliferator-activated receptor-γ and CB2 pathways

  • Carmen del Río
  • , Carmen Navarrete
  •  & Eduardo Muñoz

• Article
  04 January 2016 | Open Access

  An Intriguing Correlation Based on the Superimposition of Residue Pairs with Inhibitors that Target Protein-Protein Interfaces

  • Masakazu Nakadai
  • , Shuta Tomida
  •  & Kazuhisa Sekimizu

• Article
  26 November 2015 | Open Access

  Fluoride-containing podophyllum derivatives exhibit antitumor activities through enhancing mitochondrial apoptosis pathway by increasing the expression of caspase-9 in HeLa cells

  • Wei Zhao
  • , Yong Yang
  •  & Ya-Jie Tang

• Article
  20 August 2015 | Open Access

  Less is More: Design of a Highly Stable Disulfide-Deleted Mutant of Analgesic Cyclic α-Conotoxin Vc1.1

  • Rilei Yu
  • , Victoria A. L. Seymour
  •  & David J. Craik

• Article
  17 April 2014 | Open Access

  Chemical Modulation of the Biological Activity of Reutericyclin: a Membrane-Active Antibiotic from Lactobacillusreuteri

  • Philip T. Cherian
  • , Xiaoqian Wu
  •  & Julian G. Hurdle