Structure-based drug design articles within Scientific Reports

Featured

• Article
  01 December 2023 | Open Access

  Structure-based discovery of novel P-glycoprotein inhibitors targeting the nucleotide binding domains

  • Laust Moesgaard
  • , Maria L. Pedersen
  •  & Jacob Kongsted

• Article
  08 October 2023 | Open Access

  Four new triterpene saponins from Cephalaria speciosa and their potent cytotoxic and immunomodulatory activities

  • Ozan Oztunc
  • , Gaye Sumer Okkali
  •  & Nazli Boke Sarikahya

• Article
  04 July 2023 | Open Access

  Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure–activity relationship study

  • Jung-Hoon Kim
  • , Navin Pandit
  •  & Byung Il Lee

• Article
  05 May 2023 | Open Access

  Scaffold repositioning of spiro-acridine derivatives as fungi chitinase inhibitor by target fishing and in vitro studies

  • Jéssika de Oliveira Viana
  • , Eden Silva e Souza
  •  & Euzébio Guimarães Barbosa

• Article
  14 April 2023 | Open Access

  Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis

  • Frances M. Bashore
  • , Ariana B. Marquez
  •  & Alison D. Axtman

• Article
  25 March 2023 | Open Access

  Synthesis and biological evaluation of substituted acetamide derivatives as potential butyrylcholinestrase inhibitors

  • Dehong Yu
  • , Can Yang
  •  & Yanfang Li

• Article
  23 March 2023 | Open Access

  Molecular simulations of SSTR2 dynamics and interaction with ligands

  • Silvia Gervasoni
  • , Camilla Guccione
  •  & Giuliano Malloci

• Article
  06 March 2023 | Open Access

  Interaction of hemorphins with ACE homologs

  • Amie Jobe
  • , Priya Antony
  •  & Ranjit Vijayan

• Article
  27 September 2022 | Open Access

  Bis-pharmacophore of cinnamaldehyde-clubbed thiosemicarbazones as potent carbonic anhydrase-II inhibitors

  • Asif Rasool
  • , Zahra Batool
  •  & Ahmed Al-Harrasi

• Article
  18 August 2022 | Open Access

  Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (M^pro) elucidated by microsecond MD simulations

  • Yasser Hayek-Orduz
  • , Andrés Felipe Vásquez
  •  & Andrés Fernando González Barrios

• 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
  23 May 2022 | Open Access

  Cyanoacetohydrazide linked to 1,2,3-triazole derivatives: a new class of α-glucosidase inhibitors

  • Aida Iraji
  • , Diba Shareghi-Brojeni
  •  & Mina Saeedi

• Article
  06 May 2022 | Open Access

  Total synthesis and antimicrobial evaluation of (+)-hygrophorone B¹² and its analogues

  • Takaaki Kamishima
  • , Masato Suzuki
  •  & Hitoshi Kasai

• 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
  12 January 2022 | Open Access

  Synthesis and antiplasmodial activity of regioisomers and epimers of second-generation dual acting ivermectin hybrids

  • Lovepreet Singh
  • , Diana Fontinha
  •  & Kamaljit Singh

• Article
  19 November 2021 | Open Access

  Identification of ligand binding sites in intrinsically disordered proteins with a differential binding score

  • Qiao-Hong Chen
  •  & V. V. Krishnan

• Article
  28 June 2021 | Open Access

  Stereoselective synthesis of a 4-⍺-glucoside of valienamine and its X-ray structure in complex with Streptomyces coelicolor GlgE1-V279S

  • Anshupriya Si
  • , Thilina D. Jayasinghe
  •  & Steven J. Sucheck

• Article
  09 June 2021 | Open Access

  Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies

  • Baki Vijaya Bhaskar
  • , Aluru Rammohan
  •  & Wei Gu

• Article
  07 June 2021 | Open Access

  Design, synthesis, molecular docking, and in vitro α-glucosidase inhibitory activities of novel 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines against yeast and rat α-glucosidase

  • Fariba Peytam
  • , Ghazaleh Takalloobanafshi
  •  & Alireza Foroumadi

• 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
  10 March 2021 | Open Access

  Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

  • Isabella A. Guedes
  • , Leon S. C. Costa
  •  & Laurent E. Dardenne

• Article
  29 September 2020 | Open Access

  Solution structure of the Hop TPR2A domain and investigation of target druggability by NMR, biochemical and in silico approaches

  • John F. Darby
  • , Lewis R. Vidler
  •  & Paul Workman

• Article
  28 September 2020 | Open Access

  PKIS deep dive yields a chemical starting point for dark kinases and a cell active BRSK2 inhibitor

  • Tigist Y. Tamir
  • , David H. Drewry
  •  & Alison D. Axtman

• Article
  11 August 2020 | Open Access

  Epigenetics meets GPCR: inhibition of histone H3 methyltransferase (G9a) and histamine H₃ receptor for Prader–Willi Syndrome

  • David Reiner
  • , Ludwig Seifert
  •  & Holger Stark

• Article
  01 July 2020 | Open Access

  Role of water in cyclooxygenase catalysis and design of anti-inflammatory agents targeting two sites of the enzyme

  • Manpreet Kaur
  • , Baljit Kaur
  •  & Palwinder Singh

• Article
  16 March 2020 | Open Access

  Carboranyl Derivatives of Rofecoxib with Cytostatic Activity against Human Melanoma and Colon Cancer Cells

  • Antonio Buzharevski
  • , Svetlana Paskaš
  •  & Evamarie Hey-Hawkins

• Article
  20 February 2020 | Open Access

  Rational design of novel benzisoxazole derivatives with acetylcholinesterase inhibitory and serotoninergic 5-HT₄ receptors activities for the treatment of Alzheimer’s disease

  • Julien Lalut
  • , Hugo Payan
  •  & Christophe Rochais

• Article
  11 February 2020 | Open Access

  Synthesis, Bioevaluation, Structure-Activity Relationship and Docking Studies of Natural Product Inspired (Z)-3-benzylideneisobenzofuran-1(3H)-ones as Highly Potent antioxidants and Antiplatelet agents

  • Bharti Rajesh Kumar Shyamlal
  • , Lalit Yadav
  •  & Sandeep Chaudhary

• Article
  12 December 2019 | Open Access

  Synthesis and preclinical validation of novel P2Y1 receptor ligands as a potent anti-prostate cancer agent

  • Hien Thi Thu Le
  • , Tatu Rimpilainen
  •  & Meenakshisundaram Kandhavelu

• Article
  05 December 2019 | Open Access

  A new antiviral scaffold for human norovirus identified with computer-aided approaches on the viral polymerase

  • Gilda Giancotti
  • , Ilaria Rigo
  •  & Marcella Bassetto

• Article
  20 November 2019 | Open Access

  Discovery of novel potential selective HDAC8 inhibitors by combine ligand-based, structure-based virtual screening and in-vitro biological evaluation

  • Sudhan Debnath
  • , Tanusree Debnath
  •  & Vema Aparna

• Article
  14 November 2019 | Open Access

  An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains

  • Filip Fratev
  •  & Suman Sirimulla

• Article
  06 November 2019 | Open Access

  New opportunities for designing effective small interfering RNAs

  • James J. Valdés
  •  & Andrew D. Miller

• Article
  12 September 2019 | Open Access

  Design, synthesis and biological evaluation of a series of CNS penetrant HDAC inhibitors structurally derived from amyloid-β probes

  • Myeong A Choi
  • , Sun You Park
  •  & Young Ho Seo

• Article
  10 September 2019 | Open Access

  Computational study of paroxetine-like inhibitors reveals new molecular insight to inhibit GRK2 with selectivity over ROCK1

  • Seketoulie Keretsu
  • , Swapnil P. Bhujbal
  •  & Seung Joo Cho

• Article
  15 August 2019 | Open Access

  Structural design of microbicidal cationic oligomers and their synergistic interaction with azoles against Candida albicans

  • Yuan Yuan
  • , Feng Zhou
  •  & Yugen Zhang

• Article
  02 August 2019 | Open Access

  Molecular integration of the anti-tropomyosin compound ATM-3507 into the coiled coil overlap region of the cancer-associated Tpm3.1

  • Miro Janco
  • , Michael J. Rynkiewicz
  •  & Peter W. Gunning

• Article
  16 July 2019 | Open Access

  Different Antioxidant Efficacy of Two Mn^II-Containing Superoxide Anion Scavengers on Hypoxia/Reoxygenation-Exposed Cardiac Muscle Cells

  • Matteo Becatti
  • , Andrea Bencini
  •  & Daniele Bani

• Article
  19 June 2019 | Open Access

  Structure-Activity Relationships of Baicalein and its Analogs as Novel TSLP Inhibitors

  • Bernie Byunghoon Park
  • , Jae Wan Choi
  •  & Young Ho Jeon

• Article
  16 April 2019 | Open Access

  Analysis of tractable allosteric sites in G protein-coupled receptors

  • Amanda E. Wakefield
  • , Jonathan S. Mason
  •  & György M. Keserű

• Article
  18 March 2019 | Open Access

  Deferiprone: Pan-selective Histone Lysine Demethylase Inhibition Activity and Structure Activity Relationship Study

  • Verjine Khodaverdian
  • , Subhasish Tapadar
  •  & Adegboyega K. Oyelere

• Article
  27 February 2019 | Open Access

  New fluoroethyl phenylalanine analogues as potential LAT1-targeting PET tracers for glioblastoma

  • Jeroen Verhoeven
  • , Fabian Hulpia
  •  & Filip De Vos

• Article
  20 February 2019 | Open Access

  Biological Characterization of Computationally Designed Analogs of peptide TVFTSWEEYLDWV (Pep2-8) with Increased PCSK9 Antagonistic Activity

  • Carmen Lammi
  • , Jacopo Sgrignani
  •  & Giovanni Grazioso

• Article
  05 February 2019 | Open Access

  Computational screening of medicinal plant phytochemicals to discover potent pan-serotype inhibitors against dengue virus

  • Muhammad Tahir ul Qamar
  • , Arooma Maryam
  •  & Abdul Rauf Siddiqi

• Article
  25 January 2019 | Open Access

  N⁺-C-H···O Hydrogen bonds in protein-ligand complexes

  • Yukihiro Itoh
  • , Yusuke Nakashima
  •  & Takayoshi Suzuki

• Article
  24 January 2019 | Open Access

  Characterization of drug binding within the HCN1 channel pore

  • Jérémie Tanguay
  • , Karen M. Callahan
  •  & Nazzareno D’Avanzo

• Article
  07 September 2018 | Open Access

  Potent PDZ-Domain PICK1 Inhibitors that Modulate Amyloid Beta-Mediated Synaptic Dysfunction

  • Edward Y. S. Lin
  • , Laura F. Silvian
  •  & Kevin M. Guckian

• Article
  04 June 2018 | Open Access

  Rational Discovery of (+) (S) Abscisic Acid as a Potential Antifungal Agent: a Repurposing Approach

  • Mohammed A. Khedr
  • , Alberto Massarotti
  •  & Maged E. Mohamed

• Article
  26 April 2018 | Open Access

  High throughput evaluation of macrocyclization strategies for conformer stabilization

  • Dan Sindhikara
  •  & Ken Borrelli

• Article
  20 March 2018 | Open Access

  Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

  • Laura Pérez-Benito
  • , Henrik Keränen
  •  & Gary Tresadern