Dubey KD - Search Results

1

Substrate Conformation Regulates Aromatic C-H Vs C-F Bond Activation in Heme-Dependent Tyrosine Hydroxylase.

Singh W, Santos SFG, Yadav S, Black GW, Dubey KD. Singh W, et al. Among authors: dubey kd. Biochemistry. 2023 May 16;62(10):1577-1587. doi: 10.1021/acs.biochem.3c00087. Epub 2023 Apr 24. Biochemistry. 2023. PMID: 37092990

2

Does Antibody Stabilize the Ligand Binding in GP120 of HIV-1 Envelope Protein? Evidence from MD Simulation.

Yadav S, Pandey V, Kumar Tiwari R, Ojha RP, Dubey KD. Yadav S, et al. Among authors: dubey kd. Molecules. 2021 Jan 5;26(1):239. doi: 10.3390/molecules26010239. Molecules. 2021. PMID: 33466381 Free PMC article.

3

Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study.

Banerjee S, Yadav S, Banerjee S, Fakayode SO, Parvathareddy J, Reichard W, Surendranathan S, Mahmud F, Whatcott R, Thammathong J, Meibohm B, Miller DD, Jonsson CB, Dubey KD. Banerjee S, et al. Among authors: dubey kd. J Chem Inf Model. 2021 Nov 22;61(11):5469-5483. doi: 10.1021/acs.jcim.1c00524. Epub 2021 Oct 20. J Chem Inf Model. 2021. PMID: 34666487

4

Simulations reveal the key role of Arg15 in the promiscuous activity in the HisA enzyme.

Dubey KD, Singh W. Dubey KD, et al. Org Biomol Chem. 2021 Dec 15;19(48):10652-10661. doi: 10.1039/d1ob02029c. Org Biomol Chem. 2021. PMID: 34854451

5

Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ.

Yadav S, Shaik S, Siddiqui SA, Kalita S, Dubey KD. Yadav S, et al. Among authors: dubey kd. J Chem Inf Model. 2022 Feb 28;62(4):1025-1035. doi: 10.1021/acs.jcim.1c01453. Epub 2022 Feb 7. J Chem Inf Model. 2022. PMID: 35129977

6

A multidrug efflux protein in Mycobacterium tuberculosis; tap as a potential drug target for drug repurposing.

Dwivedi M, Mukhopadhyay S, Yadav S, Dubey KD. Dwivedi M, et al. Among authors: dubey kd. Comput Biol Med. 2022 Jul;146:105607. doi: 10.1016/j.compbiomed.2022.105607. Epub 2022 May 16. Comput Biol Med. 2022. PMID: 35617724

7

Single-Site Mutation Induces Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450_GcoA.

Singh W, Santos SFG, James P, Black GW, Huang M, Dubey KD. Singh W, et al. Among authors: dubey kd. ACS Omega. 2022 Jun 10;7(24):21109-21118. doi: 10.1021/acsomega.2c00524. eCollection 2022 Jun 21. ACS Omega. 2022. PMID: 35755387 Free PMC article.

8

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes.

Yadav S, Kardam V, Tripathi A, T G S, Dubey KD. Yadav S, et al. Among authors: dubey kd. J Chem Inf Model. 2022 Dec 26;62(24):6679-6690. doi: 10.1021/acs.jcim.2c00505. Epub 2022 Sep 8. J Chem Inf Model. 2022. PMID: 36073971

9

Computations reveal a crucial role of an aromatic dyad in the catalytic function of plant cytochrome P450 mint superfamily.

Kardam V, Kalita S, Dubey KD. Kardam V, et al. Among authors: dubey kd. J Inorg Biochem. 2022 Dec;237:111990. doi: 10.1016/j.jinorgbio.2022.111990. Epub 2022 Sep 10. J Inorg Biochem. 2022. PMID: 36115330

10

Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450_OleT.

Yadav S, Shaik S, Dubey KD. Yadav S, et al. Among authors: dubey kd. J Phys Chem B. 2023 Apr 6;127(13):2927-2933. doi: 10.1021/acs.jpcb.3c00143. Epub 2023 Mar 23. J Phys Chem B. 2023. PMID: 36959730

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