Electrostatic Complementarity in Structure-Based Drug Design J. Med. Chem. 2022 | 2022 Benjamin D. Cons*, David G. Twigg, Rajendra Kumar, and Gianni Chessari*
Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment Journal of Chemical Information and Modeling | 2022 Umesh B. Gadgoli, Sunil Kumar Y.C., Deepak Kumar, Ms. Maya Pai, Sravani Pulya, Balaram Ghosh, and Onkar Prakash Kulkarni
A data-driven approach to relative Free Energy Perturbation reliability predictions for alchemical free energy calculations in drug design MGMS Young Modellers' Forum 2021/2022 | 2022 Jenke Scheen
Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains European Journal of Medicinal Chemistry | 2022 Jiyuan Liu, Huanqin Dai, Bo Wang, Hongwei Liu, ZhenTian, Yalin Zhang
Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core Bioorganic & Medicinal Chemistry | 2021 Heiko Kroth, Felix Oden, Andreia Monica, Serra, Jerome Molette, Andre Mueller, Mathias Berndt, Francesca Capotosti, Emanuele Gabellieri, Heribert Schmitt-Willich, David Hickman, Andrea Pfeifer, Ludger Dinkelborg, Andrew Stephens
Computational Design of Novel Allosteric Inhibitors for Plasmodium falciparum DegP Molecules | 2021 Sadaf Shehzad,Rajan Pandey, Pawan Malhotra and Dinesh Gupta
Identification of key residues of carboxylesterase PxEst-6 involved in pyrethroid metabolism in Plutella xylostella (L.) Journal of Hazardous Materials | 2021 Yifan Li, Hong Sun, Zhen Tian, Yue Li, Xuan Ye, Ruichi Li, Xinyu Li, Shengli Zheng, Jiyuan Liu, Yalin Zhang
Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study ChemRxiv | 2021 Toluwalase Abolarinwa
In silico studies reveal antiviral effects of traditional Indian spices on COVID-19 National Centre for Biotechnology Information | 2020 Brijesh Kumar, Sama Zaidi, Shafiul Haque, Nandita Dasgupta, Arif Hussain, Sreepoorna Unni, Vineeta Singh, Bhartendu Nath Mishra
Silybin B and Cianidanol Inhibit M pro and Spike Protein of SARS-CoV-2: Evidence from in Silico Molecular Docking Studies National Centre for Biotechnology Information | 2020 Rashi Srivastava, Shubham Tripathi, Sreepoorna Unni, Arif Hussain, Shafiul Haque, Nandita Dasgupta, Vineeta Singh, Bhartendu Nath Mishra
Computational Studies towards the Identification of Novel Rhodopsin-Binding Compounds as Chemical Chaperones for Misfolded Opsins Molecules | 2020 Gaia Pasqualetto, Martin Schepelmann, Carmine Varricchio, Elisa Pileggi, Caroline Khogali, Siân R. Morgan, Ian Boostrom, Malgorzata Rozanowska, Andrea Brancale, Salvatore Ferla, Marcella Bassetto
Drugging all RAS isoforms with one pocket Future Science | 2020 Dirk Kessler, Andreas Bergner, Jark Böttcher, Gerhard Fischer, Sandra Döbel, Melanie Hinkel, Barbara Müllauer, Alexander Weiss-Puxbaum, Darryl B McConnell
Antithrombotic effect of SP‐8008, a benzoic acid derivative, through the selective inhibition of shear stress‐induced platelet aggregation British Journal of Pharmacology | 2019 Thien Ngo, Keunyoung Kim, Yiying Bian, Gibeom Nam, Hyun‐Ju Park, Kiho Lee, Geum‐Sil Cho, Jei‐Man Ryu, Kyung‐Min Lim, Jin‐Ho Chung
Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network J. Med. Chem. | 2019 Prakash Chandra Rathi, R. Frederick Ludlow, Marcel L. Verdonk
A chromenone analog as an ATP-competitive, DNA non-intercalative topoisomerase II catalytic inhibitor with preferences toward the alpha isoform Chemical Communications | 2019 Seojeong Park, Soo-Yeon Hwang, Jaeho Shin, Hyunji Jo, Younghwa Na, Youngjoo Kwon
Antitumor Activity of a Novel Tyrosine Kinase Inhibitor AIU2001 Due to Abrogation of the DNA Damage Repair in Non-Small Cell Lung Cancer Cells International Journal of Molecular Sciences | 2019 Hwani Ryu, Hyun-Kyung Choi, Hyo Jeong Kim, Ah-Young Kim, Jie-Young Song, Sang-Gu Hwang, Jae-Sung Kim, Da-Un Kim, Eun-Ho Kim, Joon Kim and Jiyeon Ahn
Understanding the variability of the S1' pocket to improve matrix metalloproteinase inhibitor selectivity profiles Drug Discovery Today | 2019 Aleix Gimeno, Raúl Beltrán-Debón, Miquel Mulero, Gerard Pujadas, Santiago Garcia-Vallvé
Quinazoline based 1,3,5-triazine derivatives as cancer inhibitors by impeding the phosphorylated RET tyrosine kinase pathway: Design, synthesis, docking, and QSAR study Arch Pharm | 2019 Pathak P, Naumovich V, Grishina M, Shukla PK, Verma A, Potemkin V
N10‐carbonyl‐substituted phenothiazines inhibiting lipid peroxidation and associated nitric oxide consumption powerfully protect brain tissue against oxidative stress Chemical Biology & Drug Design | 2019 Robert G. Keynes, Anastasia Karchevskaya, Dieter Riddall, Charmaine H. Griffiths, Tomas C. Bellamy, A. W. Edith Chan, David L. Selwood, John Garthwaite
Synthesis, Anti-Inflammatory Activity, and In Silico Study of Novel Diclofenac and Isatin Conjugates International Journal of Medicinal Chemistry | 2018 Musab Mohamed Ibrahim, Tilal Elsaman, and Mosab Yahya Al-Nour
Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action Journal of Drug Design and Research | 2018 Jimmy P. Xu, Ashwanth, C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, and Simon Cocklin
In Silico Discovery of a Small Molecule Suppressing Lung Carcinoma A549 Cells Proliferation and Inducing Autophagy via mTOR Pathway Inhibition Molecular Pharmaceutics | 2018 Jiyuan Liu, Li Liu, Zhen Tian, Yifan Li, Changhong Shi, Junling Shi, Sanhua Wei, Yong Zhao, Caiqing Zhang, Bing Bai, Zhinan Chen, and Hai Zhang
Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency Molecules | 2018 Megan E. Meuser, Michael B. Murphy, Adel A. Rashad, Simon Cocklin