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In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs
In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs
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In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs

Ngidi, Nolwazi Thobeka Portia ; Machaba, Kgothatso Eugene ; Mhlongo, Ndumiso Nhlakanipho

Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.668 [Periódico revisado por pares]

Switzerland: MDPI AG

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2
Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
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Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

Karwasra, Ritu ; Ahmad, Shaban ; Bano, Nagmi ; Qazi, Sahar ; Raza, Khalid ; Singh, Surender ; Varma, Saurabh

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.6034 [Periódico revisado por pares]

Basel: MDPI AG

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3
Mechanism of Action of Non-Synonymous Single Nucleotide Variations Associated with α -Carbonic Anhydrase II Deficiency
Mechanism of Action of Non-Synonymous Single Nucleotide Variations Associated with α -Carbonic Anhydrase II Deficiency
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Mechanism of Action of Non-Synonymous Single Nucleotide Variations Associated with α -Carbonic Anhydrase II Deficiency

Sanyanga, Taremekedzwa Allan ; Nizami, Bilal ; Bishop, Özlem Tastan

Molecules (Basel, Switzerland), 2019-11, Vol.24 (21), p.3987 [Periódico revisado por pares]

Switzerland: MDPI AG

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4
Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques
Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques
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Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques

Londhe, Ashwini Machhindra ; Gadhe, Changdev Gorakshnath ; Lim, Sang Min ; Pae, Ae Nim

Molecules (Basel, Switzerland), 2019-11, Vol.24 (22), p.4085 [Periódico revisado por pares]

Switzerland: MDPI AG

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5
Structure–Activity Relationship Target Prediction Studies of Clindamycin Derivatives with Broad-Spectrum Bacteriostatic Antibacterial Properties
Structure–Activity Relationship Target Prediction Studies of Clindamycin Derivatives with Broad-Spectrum Bacteriostatic Antibacterial Properties
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Structure–Activity Relationship Target Prediction Studies of Clindamycin Derivatives with Broad-Spectrum Bacteriostatic Antibacterial Properties

Jia, Yiduo ; Zhang, Yinmeng ; Zhu, Hong

Molecules (Basel, Switzerland), 2023-10, Vol.28 (21), p.7357 [Periódico revisado por pares]

Basel: MDPI AG

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6
Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation
Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation
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Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation

Silvestri, Giuseppe ; Arrigoni, Federica ; Persico, Francesca ; Bertini, Luca ; Zampella, Giuseppe ; De Gioia, Luca ; Vertemara, Jacopo

Molecules (Basel, Switzerland), 2023-08, Vol.28 (16), p.6016 [Periódico revisado por pares]

Basel: MDPI AG

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7
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development
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Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development

Abouelela, Mohamed E ; Assaf, Hamdy K ; Abdelhamid, Reda A ; Elkhyat, Ehab S ; Sayed, Ahmed M ; Oszako, Tomasz ; Belbahri, Lassaad ; El Zowalaty, Ahmed E ; Abdelkader, Mohamed Salaheldin A

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1767 [Periódico revisado por pares]

Switzerland: MDPI

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8
Markov State Models and Molecular Dynamics Simulations Provide Understanding of the Nucleotide-Dependent Dimerization-Based Activation of LRRK2 ROC Domain
Markov State Models and Molecular Dynamics Simulations Provide Understanding of the Nucleotide-Dependent Dimerization-Based Activation of LRRK2 ROC Domain
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Markov State Models and Molecular Dynamics Simulations Provide Understanding of the Nucleotide-Dependent Dimerization-Based Activation of LRRK2 ROC Domain

Li, Xinyi ; Qi, Zengxin ; Ni, Duan ; Lu, Shaoyong ; Chen, Liang ; Chen, Xiangyu

Molecules (Basel, Switzerland), 2021-09, Vol.26 (18), p.5647 [Periódico revisado por pares]

Switzerland: MDPI AG

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9
Towards Probing Conformational States of Y2 Receptor Using Hyperpolarized 129Xe NMR
Towards Probing Conformational States of Y2 Receptor Using Hyperpolarized 129Xe NMR
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Towards Probing Conformational States of Y2 Receptor Using Hyperpolarized 129Xe NMR

Schmidt, Peter ; Vogel, Alexander ; Schwarze, Benedikt ; Seufert, Florian ; Licha, Kai ; Wycisk, Virginia ; Kilian, Wolfgang ; Hildebrand, Peter W. ; Mitschang, Lorenz

Molecules (Basel, Switzerland), 2023-02, Vol.28 (3), p.1424 [Periódico revisado por pares]

Basel: MDPI AG

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10
Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations
Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations
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Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations

Soltani, Sepideh ; Sowlati-Hashjin, Shahin ; Tetsassi Feugmo, Conrard Giresse ; Karttunen, Mikko

Molecules (Basel, Switzerland), 2022-12, Vol.27 (23), p.8417 [Periódico revisado por pares]

Switzerland: MDPI AG

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