Molecular docking, 3D-QSAR and simulation studies for identifying pharmacophoric features of indole derivatives as 17β-hydroxysteroid dehydrogenase type 5 (17β-HSD5) inhibitors

Piece of the puzzle: Remdesivir disassembles the multimeric SARS-CoV-2 RNA-dependent RNA polymerase complex

(2021) Fisayo A. Olotu et al.   CELL BIOCHEMISTRY AND BIOPHYSICS

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

(2021) Mario S. Valdés-Tresanco et al.   Journal of Chemical Theory and Computation

A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease

(2020) Donald C. Hall et al.   Travel Medicine and Infectious Disease

Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer

(2020) Satoshi Endo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular docking and receptor-based QASR studies on pyrimidine derivatives as potential phosphodiesterase 10A inhibitors

(2019) Elham Gholami Rostami et al.   STRUCTURAL CHEMISTRY

Ligand-based Pharmacophore Mapping and Virtual Screening for Identification of Potential Discoidin Domain Receptor 1 Inhibitors

(2019) Ramar Vanajothi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Probing the binding mechanism of capecitabine to human serum albumin using spectrometric methods, molecular modeling, and chemometrics approach

(2019) S. Fatemeh Mousavi et al.   BIOORGANIC CHEMISTRY

Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors

(2019) Mohammed Afzal Azam et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Computer-aided identification of lead compounds as Cyclooxygenase-2 inhibitors using virtual screening and molecular dynamic simulation

(2018) Mourad Ounissi et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Comparative molecular field analysis and hologram quantitative structure activity relationship studies of pyrimidine series as potent phosphodiesterase 10A inhibitors

(2018) Elham Gholami Rostami et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Soy isoflavones exert beneficial effects on letrozole-induced rat polycystic ovary syndrome (PCOS) model through anti-androgenic mechanism

(2016) Ravi Kumar Rajan et al.   PHARMACEUTICAL BIOLOGY

Stepwise development of structure–activity relationship of diverse PARP-1 inhibitors through comparative and validatedin silico modeling techniques and molecular dynamics simulation

(2014) Amit K. Halder et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Discovery of 2-methyl-1-{1-[(5-methyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}propan-2-ol: A novel, potent and selective type 5 17β-hydroxysteroid dehydrogenase inhibitor

(2013) Kazushi Watanabe et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Steroidogenic Enzyme AKR1C3 Is a Novel Androgen Receptor-Selective Coactivator that Promotes Prostate Cancer Growth

(2013) M. Yepuru et al.   CLINICAL CANCER RESEARCH

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

17β-Hydroxysteroid dehydrogenase inhibitors: a patent review

(2010) Donald Poirier   EXPERT OPINION ON THERAPEUTIC PATENTS

Pharmacophore-based 3D-QSAR of HIF-1 inhibitors

(2009) Jae Yoon Chung et al.   ARCHIVES OF PHARMACAL RESEARCH

Aldo-keto reductase 1C3 expression in MCF-7 cells reveals roles in steroid hormone and prostaglandin metabolism that may explain its over-expression in breast cancer

(2009) Michael C. Byrns et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY