Dr. rer. nat. Gaurao V. Dhoke

Computational Chemist

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2018

 19) Alexandra M. Weingartner, Daniel F. Sauer, Gaurao V. Dhoke, Mehdi D. Davari, Anna Joëlle Ruff and Ulrich Schwaneberg. " A hydroquinone-specific screening system for directed P450 evolution." Applied Microbiology and Biotechnology,  First online: 06 September 2018.

18) Yunus Ensari, Gaurao V. Dhoke, Mehdi D. Davari, Anna Joëlle Ruff and Ulrich Schwaneberg. " A Comparative Reengineering Study of cpADH5 through Iterative and Simultaneous Multisite Saturation Mutagenesis." ChemBioChem,  First published: 30 April 2018.

2017

17)  Kumar, Kundan*, Shubham K. Jaiswal*, Gaurao V. Dhoke*, Gopal N. Srivastava, Ashok K. Sharma, and Vineet K. Sharma. "Mechanistic and structural insight into promiscuity based metabolism of cardiac drug digoxin by gut microbial enzyme." Journal of cellular biochemistry (2017).  (*First shared author)  

16) Yunus Ensari*, Gaurao V. Dhoke*, Mehdi. D. Davari, M. Bocola, Anna Joëlle Ruff, Ulrich Schwaneberg. "Inversion of cpADH5 Enantiopreference and Altered Chain Length Specificity for Methyl 3-Hydroxyalkanoates." Chemistry (Weinheim an der Bergstrasse, Germany) 23, no. 51 (2017): 12636-12645.  (*First shared author)

2016

15)  Gaurao V. Dhoke*, Yunus Ensari*, Mehdi D. Davari, Anna Joëlle Ruff, Ulrich Schwaneberg, and Marco Bocola. "What’s My Substrate? Computational Function Assignment of Candida parapsilosis ADH5 by Genome Database Search, Virtual Screening, and QM/MM Calculations." Journal of chemical information and modeling 56, no. 7 (2016): 1313-1323. (*First shared author)

2015

14)  Gaurao V. Dhoke, Christoph Loderer, Mehdi D. Davari, Marion Ansorge-Schumacher, Ulrich Schwaneberg, and Marco Bocola. "Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment." Journal of computer-aided molecular design 29, no. 11 (2015): 1057-1069.

13)  Loderer, Christoph, Gaurao V. Dhoke, Mehdi D. Davari, Wolfgang Kroutil, Ulrich Schwaneberg, Marco Bocola, and Marion B. Ansorge‐Schumacher. "Investigation of Structural Determinants for the Substrate Specificity in the Zinc‐Dependent Alcohol Dehydrogenase CPCR2 from Candida parapsilosis." ChemBioChem 16, no. 10 (2015): 1512-1519.

12)  Gangwal, Rahul P., Mangesh V. Damre, Nihar R. Das, Gaurao V. Dhoke, Anuseema Bhadauriya, Rohith A. Varikoti, Shyam S. Sharma, and Abhay T. Sangamwar. "Structure based virtual screening to identify selective phosphodiesterase 4B inhibitors." Journal of Molecular Graphics and Modelling 57 (2015): 89-98.

11)  Gaurao V. Dhoke, Mehdi D. Davari, Ulrich Schwaneberg, and Marco Bocola. "QM/MM Calculations Revealing the Resting and Catalytic States in Zinc-Dependent Medium-Chain Dehydrogenases/Reductases." ACS Catalysis 5, no. 6 (2015): 3207-3215.

2014

10)  Gangwal, Rahul P., Nihar R. Das, Kaushik Thanki, Mangesh V. Damre, Gaurao V. Dhoke, Shyam S. Sharma, Sanyog Jain, and Abhay T. Sangamwar. "Identification of p38α MAP kinase inhibitors by pharmacophore based virtual screening." Journal of Molecular Graphics and Modelling 49 (2014): 18-24.

9)  Damre, Mangesh V., Rahul P. Gangwal, Gaurao V. Dhoke, Manisha Lalit, Dipna Sharma, Kanchan Khandelwal, and Abhay T. Sangamwar. "3D-QSAR and molecular docking studies of amino-pyrimidine derivatives as PknB inhibitors." Journal of the Taiwan Institute of Chemical Engineers 45, no. 2 (2014): 354-364.

2013

8)  Lalit, Manisha, Rahul P. Gangwal, Gaurao V. Dhoke, Mangesh V. Damre, Kanchan Khandelwal, and Abhay T. Sangamwar. "A combined pharmacophore modeling, 3D-QSAR and molecular docking study of substituted bicyclo-[3.3. 0] oct-2-enes as liver receptor homolog-1 (LRH-1) agonists." Journal of Molecular Structure 1049 (2013): 315-325.

7)  Gangwal, Rahul P., Gaurao V. Dhoke, Mangesh V. Damre, Kanchan Khandelwal, and Abhay T. Sangamwar. "Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents." Journal of Computational Medicine 2013 (2013).

6)  Gangwal, Rahul P., Anuseema Bhadauriya, Mangesh V. Damre, Gaurao V. Dhoke, and Abhay T. Sangamwar. "p38 Mitogen-activated protein kinase inhibitors: a review on pharmacophore mapping and QSAR studies." Current topics in medicinal chemistry 13, no. 9 (2013): 1015-1035.

5)  Singh, Udghosh, Rahul P. Gangwal, Rameshwar Prajapati, Gaurao V. Dhoke, and Abhay T. Sangamwar. "3D QSAR pharmacophore-based virtual screening and molecular docking studies to identify novel matrix metalloproteinase 12 inhibitors." Molecular Simulation 39, no. 5 (2013): 385-396.

4)  Bhadauriya, Anuseema*, Gaurao V. Dhoke*, Rahul P. Gangwal, Mangesh V. Damre, and Abhay T. Sangamwar. "Identification of dual Acetyl-CoA carboxylases 1 and 2 inhibitors by pharmacophore based virtual screening and molecular docking approach." Molecular diversity 17, no. 1 (2013): 139-149.  (*First shared author)

2012

3)  Gaurao V. Dhoke, Rahul P. Gangwal, and Abhay T. Sangamwar. "A combined ligand and structure based approach to design potent PPAR-alpha agonists." Journal of Molecular Structure 1028 (2012): 22-30.

2)  Singh, Udghosh, Rahul Prakashchand Gangwal, Gaurao V. Dhoke, Rameshwar Prajapati, Mangesh Damre, and Abhay T. Sangamwar. "3D-QSAR and molecular docking analysis of (4-piperidinyl)-piperazines as acetyl-CoA carboxylases inhibitors." Arabian Journal of Chemistry (2012).

1)  Varikoti, Rohith Anand, Rahul P. Gangwal, Gaurao V. Dhoke, R. Venkata Krishnan, and Abhay T. Sangamwar. "Structure based de novo design of IspD inhibitors as anti-tubercular agents." Nat. Proc (2012).