Citations

3D QSAR based Virtual Screening of Flavonoids as Acetylcholinesterase Inhibitors

Advances in Experimental Medicine and Biology | 2023

Sowmya Andole, Husna Sd, Srija Sudhula, Lavanya Vislavath, Hemanth Kumar Boyina, Kiran Gangarapu, Vasudha Bakshi, and Krishna Prasad Devarakonda

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

Journal of the American Chemical Society | 2023

Timothy S Chisholm, Mark Mackey, and Christopher A Hunter

Field-based 3D-QSAR for tyrosine protein kinase JAK-2 inhibitors

Journal of Biomolecular Structure and Dynamics | 2023

Sowmya Andole, Gouthami Thumma, Rajasekhar Reddy Alavala & Kiran Gangarapu

Structure-activity relationships of dihydropyrimidone inhibitors against native and auto-processed human neutrophil elastase

Computers in Biology and Medicine | 2023

Singh V, Singh N, Pradhan A, Kumar Y, Bhatnagar S

A multicentric consortium study demonstrates that dimethylarginine dimethylaminohydrolase 2 is not a dimethylarginine dimethylaminohydrolase

Nature communications | 2023

Vinitha N. Ragavan, Pramod C. Nair, Natalia Jarzebska, Ramcharan Singh Angom, Luana Ruta, Elisa Bianconi, Silvia Grottelli, Natalia D. Tararova, Daniel Ryazanskiy, Steven R. Lentz, Sara Tommasi, Jens Martens-Lobenhoffer, Toshiko Suzuki-Yamamoto, Masumi Kimoto, Elena Rubets, Sarah Chau, Yingjie Chen, Xinli Hu, Nadine Bernhardt, Peter M. Spieth, Norbert Weiss, Stefan R. Bornstein, Debabrata Mukhopadhyay, Stefanie M. Bode-Böger, Renke Maas, Ying Wang, Antonio Macchiarulo, Arduino A. Mangoni, Barbara Cellini & Roman N. Rodionov

Molecular mechanisms of caramel-like odorant-olfactory receptor interactions based on a computational chemistry approach

Food Research International | 2023

Shitong Zeng, Lili Zhang, Peng Li, Dandan Pu, Yingjie Fu, Ruiyi Zheng, Hui Xi, Kaina Qiao, Dingzhong Wang, Baoguo Sun, Shihao Sun, Yuyu Zhang

Insilico Screening for Identification of Hits against SARS-Cov-2 Variant of Concern B. 1.617 and NSP12 Mutants by Molecular Docking and Simulation Studies

The EuroBiotech Journal | 2023

Vinuthna Vani Madishetti, Sudhakar Reddy, Sudhakar Kalagara, Ashish Garg, Sreenivas Enaganti, Sardar Hussain

A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases

Bioorganic & Medicinal Chemistry | 2023

Katrina S. Madden, Peter M.T. Todd, Kouji Urata, Angela J. Russell, Kylie A. Vincent, Holly A. Reeve,

Cannabidiol, a Regulator of Intracellular Calcium and Calpain

Cannabis and Cannabinoid Research | 2023

Kyung-Hwa Jeon, Sang-Hyuck Park

Design, synthesis, antimicrobial activity and molecular docking studies of some Novelorganobismuth (III) complexes

Rasayan Journal of Chemistry | 2022

Singh, SB, Hasan, SM and Kant, R

Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation

Journal of Molecular Structure | 2022

Priyanka Bhandu, Himanshu Verma, Manmeet Singh, Manoj Kumar, Gera Narendra, Shalki Choudhary, Pankaj Kumar Singh, Om Silakari

In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles

Journal of Molecular Structure | 2022

Prafullya Kumar Mudi, Rajani Kanta Mahato, Himanshu Verma, Subhra Jyoti Panda, Chandra Sekhar Purohit, Om Silakari, Bhaskar Biswas

Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation

Journal of Molecular Structure | 2022

Manmeet Singh, Himanshu Verma, Priyanka Bhandu, Manoj Kumar, Gera Narendra, Shalki Choudhary, Pankaj Kumar Singh, Om Silakari

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

Microwave synthesized ionic liquids as green catalysts for the synthesis of benzimidazoles: Spectral and computational studies for potential anticancer activity

Inorganic Chemistry Communications | 2022

Alpana Madgula, Sumalatha Dandu, Susmitha Kasula, Priyadarshini Halady

New fluorinated diarylureas linked to pyrrolo[2,3-d]pyrimidine scaffold as VEGFR-2 inhibitors: Molecular docking and biological evaluation

Bioorganic Chemistry | 2022

Abouzid, Khaled A.M.

Novel linezolid-based oxazolidinones as potent anticandidiasis and antitubercular agents

Bioorganic Chemistry | 2022

Shaik Faazil, M. Shaheer Malik, Saleh A. Ahmed, Reem I. Alsantali, Poornachandra Yedla, Meshari A. Alsharif, Iqbal N. Shaikh, Ahmed Kamal

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

Design, synthesis, antitumor, and VEGFR-2 inhibition activities of novel 4-anilino-2-vinyl-quinazolines: Molecular modeling studies

Bioorganic Chemistry | 2022

Abdelrahman Hamdi, Hamed W. El-Shafey, Dina I.A. Othman, Adel S. El-Azab, Nawaf A. AlSaif, Alaa A.-M. Abdel-Aziz,

The Role of Phorbol Diesters in Mediating Human Placental Aromatase Cytochrome P450 Activity

Applied Biosciences | 2022

Doemelam, Chiemela & Hunter, Elena & Eberl, Daniela & Busi, Baptiste & White, Samuel & Wilson, Philippe

Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets. Journal of biomolecular structure & dynamics

Journal of biomolecular structure & dynamics | 2022

Shaikh, Nilofer & Linthoi, R & Swamy, K & Karthikeyan, Muthukumarasamy & Vyas, Renu

Electrostatic Complementarity in Structure-Based Drug Design

J. Med. Chem. 2022 | 2022

Benjamin D. Cons*, David G. Twigg, Rajendra Kumar, and Gianni Chessari*

Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: an in silico study

Biotechnologia | 2022

Nahid Akhtar,Himanshu Verma,O.M. Silkari,Atul K. Upadhyay,Vikas Kaushik

Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells

Pharmaceuticals (Basel) | 2022

Islam S, Teo T, Kumarasiri M, Slater M, Martin JH, Wang S, Head R.

Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations

Molecules | 2022

Islas, Ángel A., and Thomas Scior.

Molecular Docking, Dynamics, and WaterSwap Analysis to Identify Anti-aggregating Agents of Insulin and IFN-β

Applied Biochemistry and Biotechnology | 2022

Sharma, P., Raju, B., Narendra, G., et al.

Exploring the anti-SARS-CoV-2 main protease potential of FDA approved marine drugs using integrated machine learning templates as predictive tools

International Journal of Biological Macromolecules | 2022

Naila Attiq, Uzma Arshad, Simone Brogi, Nusrat Shafiq, Fazeelat Imtiaz, Shagufta Parveen, Maryam Rashid, Nadia Noor

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

Design and evaluation of pyrimidine derivatives as potent inhibitors of ABCG2, a breast cancer resistance protein

3 Biotech | 2022

Ahmad, S., Hassan, M.I., Gupta, D. et al.

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

3D‐QSAR and scaffold hopping based designing of benzo [d] ox‐azol‐2 (3H)‐one and 2‐oxazolo [4, 5‐b] pyridin‐2 (3H)‐one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and bio

Archiv der Pharmazie | 2022

Verma, Himanshu, et al

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

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

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles

Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation

Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells

Citations by publication date

3D QSAR based Virtual Screening of Flavonoids as Acetylcholinesterase Inhibitors

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

Field-based 3D-QSAR for tyrosine protein kinase JAK-2 inhibitors

Structure-activity relationships of dihydropyrimidone inhibitors against native and auto-processed human neutrophil elastase

A multicentric consortium study demonstrates that dimethylarginine dimethylaminohydrolase 2 is not a dimethylarginine dimethylaminohydrolase

Molecular mechanisms of caramel-like odorant-olfactory receptor interactions based on a computational chemistry approach

Insilico Screening for Identification of Hits against SARS-Cov-2 Variant of Concern B. 1.617 and NSP12 Mutants by Molecular Docking and Simulation Studies

A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases

Cannabidiol, a Regulator of Intracellular Calcium and Calpain

Design, synthesis, antimicrobial activity and molecular docking studies of some Novelorganobismuth (III) complexes

Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation

In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles

Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation

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

Microwave synthesized ionic liquids as green catalysts for the synthesis of benzimidazoles: Spectral and computational studies for potential anticancer activity

New fluorinated diarylureas linked to pyrrolo[2,3-d]pyrimidine scaffold as VEGFR-2 inhibitors: Molecular docking and biological evaluation

Novel linezolid-based oxazolidinones as potent anticandidiasis and antitubercular agents

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

Design, synthesis, antitumor, and VEGFR-2 inhibition activities of novel 4-anilino-2-vinyl-quinazolines: Molecular modeling studies

The Role of Phorbol Diesters in Mediating Human Placental Aromatase Cytochrome P450 Activity

Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets. Journal of biomolecular structure & dynamics

Electrostatic Complementarity in Structure-Based Drug Design

Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: an in silico study

Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells

Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations

Molecular Docking, Dynamics, and WaterSwap Analysis to Identify Anti-aggregating Agents of Insulin and IFN-β

Exploring the anti-SARS-CoV-2 main protease potential of FDA approved marine drugs using integrated machine learning templates as predictive tools

Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Design and evaluation of pyrimidine derivatives as potent inhibitors of ABCG2, a breast cancer resistance protein

A data-driven approach to relative Free Energy Perturbation reliability predictions for alchemical free energy calculations in drug design

3D‐QSAR and scaffold hopping based designing of benzo [d] ox‐azol‐2 (3H)‐one and 2‐oxazolo [4, 5‐b] pyridin‐2 (3H)‐one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and bio

Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains

Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core

Streamlining drug discovery

Computational Design of Novel Allosteric Inhibitors for Plasmodium falciparum DegP

Identification of key residues of carboxylesterase PxEst-6 involved in pyrethroid metabolism in Plutella xylostella (L.)

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

In silico studies reveal antiviral effects of traditional Indian spices on COVID-19

Silybin B and Cianidanol Inhibit M pro and Spike Protein of SARS-CoV-2: Evidence from in Silico Molecular Docking Studies

Computational Studies towards the Identification of Novel Rhodopsin-Binding Compounds as Chemical Chaperones for Misfolded Opsins

Drugging all RAS isoforms with one pocket

Antithrombotic effect of SP‐8008, a benzoic acid derivative, through the selective inhibition of shear stress‐induced platelet aggregation

Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network

A chromenone analog as an ATP-competitive, DNA non-intercalative topoisomerase II catalytic inhibitor with preferences toward the alpha isoform

Antitumor Activity of a Novel Tyrosine Kinase Inhibitor AIU2001 Due to Abrogation of the DNA Damage Repair in Non-Small Cell Lung Cancer Cells

Understanding the variability of the S1' pocket to improve matrix metalloproteinase inhibitor selectivity profiles

Quinazoline based 1,3,5-triazine derivatives as cancer inhibitors by impeding the phosphorylated RET tyrosine kinase pathway: Design, synthesis, docking, and QSAR study

N10‐carbonyl‐substituted phenothiazines inhibiting lipid peroxidation and associated nitric oxide consumption powerfully protect brain tissue against oxidative stress

Synthesis, Anti-Inflammatory Activity, and In Silico Study of Novel Diclofenac and Isatin Conjugates

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

In Silico Discovery of a Small Molecule Suppressing Lung Carcinoma A549 Cells Proliferation and Inducing Autophagy via mTOR Pathway Inhibition

Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency

Filter citations

Request a software evaluation, Torx® demo or Discovery CRO discussion