Fluorine Atoms on C<sub>6</sub>H<sub>5</sub>-Corrole Affect the Interaction with M<sup>pro</sup> and PL<sup>pro</sup> Proteases of SARS-CoV-2: Molecular Docking and 2D-QSAR Approaches

Fluorine Atoms on C<sub>6</sub>H<sub>5</sub>-Corrole Affect the Interaction with M<sup>pro</sup> and PL<sup>pro</sup> Proteases of SARS-CoV-2: Molecular Docking and 2D-QSAR Approaches

The chymotrypsin-like cysteine protease (3CL<sup>pro</sup>, also known as main protease—M<sup>pro</sup>) and papain-like protease (PL<sup>pro</sup>) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) have been used as the main targets for screening po...

Full description

Bibliographic Details
Main Authors:	Otávio Augusto Chaves, Cláudio Eduardo Rodrigues-Santos, Áurea Echevarria, Carolina Q. Sacramento, Natalia Fintelman-Rodrigues, Jairo R. Temerozo, Hugo Caire Castro-Faria-Neto, Thiago Moreno Lopes e Souza
Format:	Article
Language:	English
Published:	MDPI AG 2022-09-01
Series:	International Journal of Molecular Sciences
Subjects:	corroles SARS-CoV-2 M<sup>pro</sup> PL<sup>pro</sup> molecular docking 2D-QSAR
Online Access:	https://www.mdpi.com/1422-0067/23/18/10936

Similar Items

Structural Insight into the Binding of Cyanovirin-N with the Spike Glycoprotein, M<sup>pro</sup> and PL<sup>pro</sup> of SARS-CoV-2: Protein–Protein Interactions, Dynamics Simulations and Free Energy Calculations
by: Devashan Naidoo, et al.
Published: (2021-08-01)

In Silico and In Vitro Inhibition of SARS-CoV-2 PL<sup>pro</sup> with Gramicidin D
by: Sara Protić, et al.
Published: (2023-01-01)

Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CL<sup>Pro</sup> and PL<sup>Pro</sup>) by Molecular Docking and Dynamic Simulation Studies
by: Quaiser Saquib, et al.
Published: (2024-02-01)

Inactivation of SARS-CoV-2 through Treatment with the Mouth Rinsing Solutions ViruProX<sup>®</sup> and BacterX<sup>®</sup> Pro
by: Julia Koch-Heier, et al.
Published: (2021-03-01)

Polyphenolic Compounds Isolated from Marine Algae Attenuate the Replication of SARS-CoV-2 in the Host Cell through a Multi-Target Approach of 3CL<sup>pro</sup> and PL<sup>pro</sup>
by: D. P. Nagahawatta, et al.
Published: (2022-12-01)

<sup>7</sup>Be, <sup>210</sup>Pb<sub>atm</sub> and <sup>137</sup>Cs in Snow Deposits in the Arctic Part of Western Siberia (Yamal-Nenets Autonomous District)
by: Kseniya Mezina, et al.
Published: (2020-08-01)

Enhancing Infrared Photoluminescence Performance via Li<sup>+</sup> Substitution and Yb<sup>3+</sup> Codoping in Na<sub>3</sub>ScSi<sub>3</sub>O<sub>9</sub>:Cr<sup>3+</sup> Phosphor
by: Zhuanzhuan Zhang, et al.
Published: (2023-06-01)

Structural Aspects of Pt(η<sup>3</sup>–P<sup>1</sup>C<sub>2</sub>X<sup>1</sup>C<sub>2</sub>P<sup>2</sup>)(Y) Derivative Types
by: Milan Melník, et al.
Published: (2023-09-01)

Embracing [XY<sub>3</sub>]<i><sup>m–</sup></i> and [XY<sub>4</sub>]<i><sup>m–</sup></i> Anions in Salts of [M(bpy)<sub>3</sub>]<i><sup>q</sup></i><sup>+</sup>
by: Edwin C. Constable, et al.
Published: (2023-01-01)

Prioritisation of Compounds for 3CL<sup>pro</sup> Inhibitor Development on SARS-CoV-2 Variants
by: Marko Jukič, et al.
Published: (2021-05-01)

Natural Products from Marine Actinomycete Genus <i>Salinispora</i> Might Inhibit 3CL<sup>pro</sup> and PL<sup>pro</sup> Proteins of SARS-CoV-2: An In Silico Evidence
by: Omkar Pokharkar, et al.
Published: (2023-11-01)

Organomonophosphines in Pt(η<sup>3</sup>-X<sup>1</sup>X<sup>2</sup>X<sup>3</sup>)(PR<sub>3</sub>), (X = N<sup>1</sup>, N<sup>2</sup>, N<sup>3</sup>; S<sup>1</sup>, S<sup>2</sup>, S<sup>3</sup>; or Te<sup>1</sup>, Te<sup>2</sup>, Te<sup>3</sup>) Derivatives: Structural Aspects
by: Milan Melník, et al.
Published: (2023-06-01)

Highly Selective Adsorption of <sup>99</sup>TcO<sub>4</sub><sup>−</sup>/ReO<sub>4</sub><sup>−</sup> by a Novel Polyamide-Functionalized Polyacrylamide Polymer Material
by: Ben Qin, et al.
Published: (2022-10-01)

Adsorption of Hydrated Pr<sup>3+</sup> and NH<sub>4</sub><sup>+</sup>/Mg<sup>2+</sup> Ions onto the (001) Surface of Montmorillonite: A DFT Analysis with Experimental Verification
by: Zhiqiang Zou, et al.
Published: (2022-11-01)

Quantum Cutting in KGd(CO<sub>3</sub>)<sub>2</sub>:Tb<sup>3+</sup> Green Phosphor
by: Dechuan Li, et al.
Published: (2023-01-01)

Na<sup>+</sup>/K<sup>+</sup>- and Mg<sup>2+</sup>-ATPases and Their Interaction with AMPA, NMDA and D<sub>2</sub> Dopamine Receptors in an Animal Model of Febrile Seizures
by: María Crespo, et al.
Published: (2022-11-01)

Foot-and-Mouth Disease Virus 3C<sup>pro</sup> Cleaves BP180 to Induce Blister Formation
by: Pathum Ekanayaka, et al.
Published: (2022-09-01)

Nitrogen Cycle Dynamics Revealed Through δ<sup>18</sup>O-NO<sub>3</sub><sup>−</sup> Analysis in California Groundwater
by: Nate Veale, et al.
Published: (2019-02-01)

Enhanced Electrochemical Performance of LiNi<sub>0.5</sub>Mn<sub>1.5</sub>O<sub>4</sub> Composite Cathodes for Lithium-Ion Batteries by Selective Doping of K<sup>+</sup>/Cl<sup>−</sup> and K<sup>+</sup>/F<sup>−</sup>
by: Aijia Wei, et al.
Published: (2021-09-01)

Elemental Fluctuation in Gd<sub>3</sub>Al<sub>2</sub>Ga<sub>3</sub>O<sub>12</sub>:Ce Crystals Imposed by Li<sup>+</sup> and Mg<sup>2+</sup> Co-Doping: The Impact on Defects, Luminescence, and Scintillation Properties
by: Karol Bartosiewicz
Published: (2023-02-01)

Development of Masitinib Derivatives with Enhanced M<sup>pro</sup> Ligand Efficiency and Reduced Cytotoxicity
by: Cintia A. Menendez, et al.
Published: (2023-09-01)

NH<sub>4</sub><sup>+</sup> Toxicity, Which Is Mainly Determined by the High NH<sub>4</sub><sup>+</sup>/K<sup>+</sup> Ratio, Is Alleviated by CIPK23 in <i>Arabidopsis</i>
by: Sujuan Shi, et al.
Published: (2020-04-01)

Tunable Luminescence and Energy Transfer of Sr<sub>3</sub>B<sub>2</sub>O<sub>6</sub>:Ce<sup>3+</sup>, Sm<sup>3+</sup> Phosphors with Potential Anti-Counterfeiting Applications
by: Yiyi Ou, et al.
Published: (2022-07-01)

Derivation, Functionalization of (S)-Goniothalamin from <i>Goniothalamus wightii</i> and Their Derivative Targets SARS-CoV-2 M<sup>Pro</sup>, S<sup>Pro</sup>, and RdRp: A Pharmacological Perspective
by: Vino Palani, et al.
Published: (2022-10-01)

Bi<sup>3+</sup> and Eu<sup>3+</sup> Activated Luminescent Behaviors in Non-Stoichiometric LaO<sub>0.65</sub>F<sub>1.7</sub> Structure
by: Sungjun Yang, et al.
Published: (2020-05-01)

Influence of Y<sub>2</sub>O<sub>3</sub> Content on Structural, Optical, Spectroscopic, and Laser Properties of Er<sup>3+</sup>, Yb<sup>3+</sup> Co-Doped Phosphate Glasses
by: Karel Veselský, et al.
Published: (2021-07-01)

Glutamate-Evoked Ca<sup>2+</sup> Responses in the Rat Suprachiasmatic Nucleus: Involvement of Na<sup>+</sup>/K<sup>+</sup>-ATPase and Na<sup>+</sup>/Ca<sup>2+</sup>-Exchanger
by: Pi-Cheng Cheng, et al.
Published: (2023-03-01)

Monitoring the Coagulation Profile of COVID-19 Patients Using Standard and ClotPro<sup>®</sup> Hemostasis Tests
by: Dragan Milić, et al.
Published: (2023-06-01)

Investigation of Exfoliation Efficiency of 6H-SiC Implanted Sequentially with He<sup>+</sup> and H<sub>2</sub><sup>+</sup> Ions
by: Guoqiang You, et al.
Published: (2022-04-01)

Possibility of Venous Serum Cl<sup>−</sup> Concentration ([Cl<sup>−</sup>]<sub>s</sub>) as a Marker for Human Metabolic Status: Correlation of [Cl<sup>−</sup>]<sub>s</sub> to Age, Fasting Blood Sugar (FBS), and Glycated Hemoglobin (HbA1c)
by: Yoshinori Marunaka, et al.
Published: (2021-10-01)

Study of the Optical Features of Tb<sup>3+</sup>:CaYAlO<sub>4</sub> and Tb<sup>3+</sup>/Pr<sup>3+</sup>:CaYAlO<sub>4</sub> Crystals for Visible Laser Applications
by: Yeqing Wang, et al.
Published: (2022-11-01)

Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CL<sup>pro</sup>) Non-Covalent Small-Molecule Inhibitors
by: Marko Jukič, et al.
Published: (2020-12-01)

Enhanced Fluorescence Characteristics of SrAl<sub>2</sub>O<sub>4</sub>: Eu<sup>2+</sup>, Dy<sup>3+</sup> Phosphor by Co-Doping Gd<sup>3+</sup> and Anti-Counterfeiting Application
by: Peng Gao, et al.
Published: (2023-07-01)

Measuring Glycolytic Activity with Hyperpolarized [<sup>2</sup>H<sub>7</sub>, U-<sup>13</sup>C<sub>6</sub>] D-Glucose in the Naive Mouse Brain under Different Anesthetic Conditions
by: Emmanuelle Flatt, et al.
Published: (2021-06-01)

Hypercontractile Cardiac Phenotype in Mice with Migraine-Associated Mutation in the Na<sup>+</sup>,K<sup>+</sup>-ATPase α<sub>2</sub>-Isoform
by: Rajkumar Rajanathan, et al.
Published: (2023-04-01)

Nd<sup>3+</sup>, Yb<sup>3+</sup>:YF<sub>3</sub> Optical Temperature Nanosensors Operating in the Biological Windows
by: Maksim Pudovkin, et al.
Published: (2022-12-01)

Single-Stage Extraction and Separation of Co<sup>2+</sup> from Ni<sup>2+</sup> Using Ionic Liquid of [C<sub>4</sub>H<sub>9</sub>NH<sub>3</sub>][Cyanex 272]
by: Xiaohua Jing, et al.
Published: (2022-07-01)

Late Na<sup>+</sup> Current Is [Ca<sup>2+</sup>]<sub>i</sub>-Dependent in Canine Ventricular Myocytes
by: Dénes Kiss, et al.
Published: (2021-11-01)

Heterotridentate Organomonophosphines in Pt(κ<sup>3</sup>–X<sup>1</sup>P<sup>1</sup>X<sup>2</sup>)(Y) (X<sup>1,2</sup> = N<sup>1,2</sup> or S<sup>1,2</sup>), Pt(κ<sup>3</sup>–P<sup>1</sup>N<sup>1</sup>X<sup>1</sup>)(Y) (X<sup>1</sup> = O, C, S or Se) Pt(κ<sup>3</sup>–P<sup>1</sup>S<sup>1</sup>Cl<sup>1</sup>)(Cl) and Pt(κ<sup>3</sup>–P<sup>1</sup>Si<sup>1</sup>N<sup>1</sup>)(OL)—Structural Aspects
by: Milan Melník, et al.
Published: (2022-12-01)

Highly Luminous Ba<sub>2</sub>SiO<sub>4−δ</sub>N<sub>2/3δ</sub>:Eu<sup>2+</sup> Phosphor for NUV-LEDs: Origin of PL-Enhancement by N<sup>3−</sup>-Substitution
by: Donghyeon Kim, et al.
Published: (2020-04-01)