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Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde

Scientific reports, 2021-04, Vol.11 (1), p.8151-8151, Article 8151

2021

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Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies

Physical chemistry chemical physics : PCCP, 2020, Vol.22 (4), p.253-2539

2020

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Enantioselective Organocatalyzed Transformations of β‑Ketoesters

Chemical reviews, 2016-08, Vol.116 (16), p.9375-9437

2016

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The Current Status of Heterogeneous Palladium Catalysed Heck and Suzuki Cross-Coupling Reactions

Molecules (Basel, Switzerland), 2018-07, Vol.23 (7), p.1676

2018

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Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity

Chemical reviews, 2014-01, Vol.114 (1), p.493-537

2014

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The role of nanotechnology in the treatment of viral infections

Therapeutic Advances in Infectious Disease, 2017-07, Vol.4 (4), p.105-131

2017

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Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: A hybrid 2D NMR and docking/QM/MM/MD approach

European journal of medicinal chemistry, 2011-09, Vol.46 (9), p.3976-3985

2011

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Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease

Bioorganic & medicinal chemistry letters, 2011-04, Vol.21 (8), p.2274-2277

2011

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Theoretical Model for HIV‑1 PR That Accounts for Substrate Recognition and Preferential Cleavage of Natural Substrates

The journal of physical chemistry. B, 2019-08, Vol.123 (30), p.6389-6400

2019

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Nanotechnology and the treatment of HIV infection

Viruses, 2012-04, Vol.4 (4), p.488-520

2012

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The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study

Organic & biomolecular chemistry, 2015-01, Vol.13 (39), p.9993-10006

2015

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Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

European journal of medicinal chemistry, 2012-11, Vol.57, p.459-467

2012

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Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

European journal of medicinal chemistry, 2021-11, Vol.224, p.113705-113705, Article 113705

2021

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Differential flap dynamics in l,d-transpeptidase2 from mycobacterium tuberculosis revealed by molecular dynamics

Molecular bioSystems, 2017-06, Vol.13 (6), p.1223-1234

2017

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The catalytic role of water in the binding site of l,d-transpeptidase 2 within acylation mechanism: A QM/MM (ONIOM) modelling

Tuberculosis (Edinburgh, Scotland), 2018-12, Vol.113, p.222-230

2018

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Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems

Chemical communications (Cambridge, England), 2015-08, Vol.51 (63), p.12560-12562

2015

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Novel polycyclic ‘cage’-1,2-diamines as potential anti-tuberculosis agents

European journal of medicinal chemistry, 2012-08, Vol.54, p.1-9

2012

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Optimized Procedure for Recovering HIV-1 Protease (C-SA) from Inclusion Bodies

The Protein Journal, 2019-02, Vol.38 (1), p.30-36

2019

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Tetrahydroisoquinoline-Based N-Oxides as Chiral Organocatalysts for the Asymmetric Allylation of Aldehydes

European Journal of Organic Chemistry, 2011-12, Vol.2011 (34), p.6923-6932

2011

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Pore formation in phospholipid bilayers by amphiphilic cavitands

Organic & biomolecular chemistry, 2011-06, Vol.9 (12), p.4498-456

2011

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Synthesis and evaluation of SQ109 analogues as potential anti-tuberculosis candidates

European journal of medicinal chemistry, 2010-05, Vol.45 (5), p.2075-2079

2010

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Neutralizing Carbapenem Resistance by Co-Administering Meropenem with Novel β-Lactam-Metallo-β-Lactamase Inhibitors

Antibiotics (Basel), 2023-03, Vol.12 (4), p.633

2023

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The Heterogeneous Aminohydroxylation Reaction Using Hydrotalcite-Like Catalysts Containing Osmium

Catalysts, 2018-11, Vol.8 (11), p.547

2018

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DFT study of the acid‐catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives

International journal of quantum chemistry, 2018-02, Vol.118 (4), p.n/a

2018

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Rapid and widespread distribution of doxycycline in rat brain: a mass spectrometric imaging study

Xenobiotica, 2016-05, Vol.46 (5), p.385-392

2016

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Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde

Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies

Enantioselective Organocatalyzed Transformations of β‑Ketoesters

The Current Status of Heterogeneous Palladium Catalysed Heck and Suzuki Cross-Coupling Reactions

Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity

The role of nanotechnology in the treatment of viral infections

Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: A hybrid 2D NMR and docking/QM/MM/MD approach

Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease

Theoretical Model for HIV‑1 PR That Accounts for Substrate Recognition and Preferential Cleavage of Natural Substrates

Nanotechnology and the treatment of HIV infection

The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study

Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

Differential flap dynamics in l,d-transpeptidase2 from mycobacterium tuberculosis revealed by molecular dynamics

The catalytic role of water in the binding site of l,d-transpeptidase 2 within acylation mechanism: A QM/MM (ONIOM) modelling

Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems

Novel polycyclic ‘cage’-1,2-diamines as potential anti-tuberculosis agents

Optimized Procedure for Recovering HIV-1 Protease (C-SA) from Inclusion Bodies

Tetrahydroisoquinoline-Based N-Oxides as Chiral Organocatalysts for the Asymmetric Allylation of Aldehydes

Pore formation in phospholipid bilayers by amphiphilic cavitands

Synthesis and evaluation of SQ109 analogues as potential anti-tuberculosis candidates

Neutralizing Carbapenem Resistance by Co-Administering Meropenem with Novel β-Lactam-Metallo-β-Lactamase Inhibitors

The Heterogeneous Aminohydroxylation Reaction Using Hydrotalcite-Like Catalysts Containing Osmium

DFT study of the acid‐catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives

Rapid and widespread distribution of doxycycline in rat brain: a mass spectrometric imaging study

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