Citations

Screening of the Prime bioactive compounds from Aloe vera as potential anti-proliferative agents targeting DNA

Computers in Biology and Medicine | 2022

Ranabir Majumder, Chandan Kanta Das, Indranil Banerjee, Bikash Chandra Jena, Anik Mandal, Pratik Das, Anjan Kumar Pradhan, Subhasis Das, Piyali Basak, Swadesh K. Das, Luni Emdad, Paul B. Fisher, Mahitosh Mandal

Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides

J. Agric. Food Chem. | 2022

Victoria Jackson,* Linda Jordan, Ryan N. Burgin, Oliver J. S. McGaw, Calum W. Muir, and Victor Ceban

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

Streamlining drug discovery

Scientific Computing World | 2021

Robert Roe

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

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

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

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

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

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

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

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

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