Comparative Structural Study and Molecular Docking of Indoline Spiropyrans Containing α-Lipoic Acid Fragment

We performed a structural study followed by a theoretical analysis of the chemical descriptors and the biological activity of a series of 5-thiophen-2-yl pyrazole derivatives as potent and selective Cannabinoid-1...

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Enzymatic analysis, structural study and molecular docking of laccase and catalase from B. subtilis SK1 after textile dye exposure

Ecological Informatics ◽

10.1016/j.ecoinf.2018.10.003 ◽

2018 ◽

Vol 48 ◽

pp. 269-280 ◽

Cited By ~ 3

Author(s):

Suhas K. Kadam ◽

Asif S. Tamboli ◽

Susmit B. Sambhare ◽

Byong-Hun Jeon ◽

Sanjay P. Govindwar

Keyword(s):

Molecular Docking ◽

Structural Study ◽

Textile Dye ◽

Enzymatic Analysis

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Alpha-lipoic acid analogues in the regulation of redox balance in epilepsy: A molecular docking and simulation study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108116 ◽

2021 ◽

pp. 108116

Author(s):

Muhammad Shahid Javaid ◽

Ana Antonic-Baker ◽

Eleni Pitsillou ◽

Julia Liang ◽

Chris French ◽

...

Keyword(s):

Molecular Docking ◽

Lipoic Acid ◽

Simulation Study ◽

Redox Balance ◽

Alpha Lipoic Acid

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New Morphiceptin Peptidomimetic Incorporating (1S,2R,3S,4S,5R)-2-Amino-3,4,5-trihydroxycyclopen-tane-1-carboxylic acid: Synthesis and Structural Study

Molecules ◽

10.3390/molecules25112574 ◽

2020 ◽

Vol 25 (11) ◽

pp. 2574

Author(s):

Raquel Soengas ◽

Marcos Lorca ◽

Begoña Pampín ◽

Víctor M. Sánchez-Pedregal ◽

Ramón J. Estévez ◽

...

Keyword(s):

Molecular Docking ◽

Amino Acid ◽

Carboxylic Acid ◽

Structural Study ◽

Acid Synthesis ◽

Analgesic Drug ◽

Proline Residue ◽

Docking Calculations ◽

A Subunit

We present the synthesis and structural study of a new peptidomimetic of morphiceptin, which can formally be considered as the result of the replacement of the central proline residue of this natural analgesic drug with a subunit of (1S,2R,3S,4S,5R)-2-amino-3,4,5-trihydroxycyclopentane-1-carboxylic acid, previously obtained from L-idose. An optimized synthesis of this trihydroxylated cispentacin derivative is also reported. Molecular docking calculations on the target receptor support a favorable role of the hydroxy substituents of the non-natural β-amino acid incorporated into the peptidomimetic.

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CORONAVIRUS AND ITS MAIN PROTEASE: AN INSIGHT FOR DRUGS DESIGN BY MOLECULAR DOCKING

Revista Ifes Ciência ◽

10.36524/ric.v6i1.749 ◽

2020 ◽

Vol 6 (1) ◽

pp. 73-83

Author(s):

Simone Queiroga Brito Gonçalves ◽

Eloi Alves Da Silva Filho ◽

Osmair Vital De Oliveira ◽

Arlan da Silva Gonçalves

Keyword(s):

Molecular Docking ◽

Structural Study ◽

Work Motivation ◽

Molecular Target ◽

Antiviral Drugs ◽

Viral Activity ◽

Main Protease ◽

Sulphydryl Groups ◽

Potential Inhibitors ◽

Interaction Between Drugs

Many virus need their sulphydryl groups to be reduced in order to be allowed to enter cells. SARS-CoV-2, which belongs to Coronaviridae family and is responsible for coronavirus disease 2019 or COVID-19, has cysteine-rich proteins in its capsid as the main CoV protease (MPRO), which must be intact and active maintaining the viral activity. Considering that MPRO is an important molecular target for development of antiviral drugs, this work motivation was the structural study of the possible ways of interaction between drugs and viral cysteines by molecular docking technique for design of new potential inhibitors of MPRO and its virulence.

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Physicochemical characterisation of dihydro-alpha-lipoic acid interaction with human serum albumin by multi-spectroscopic and molecular modelling approach

Journal of the Serbian Chemical Society ◽

10.2298/jsc210420041g ◽

2021 ◽

pp. 41-41

Author(s):

Nikola Gligorijevic ◽

Vladimir Sukalovic ◽

Simeon Minic ◽

Goran Miljus ◽

Olgica Nedic ◽

...

Keyword(s):

Molecular Docking ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Lipoic Acid ◽

Food Supplement ◽

Alpha Lipoic Acid ◽

Salt Bridges ◽

Preferential Binding ◽

Docking Approach

The binding of popular food supplement and a well-known anti-oxidant, dihydro-alpha-lipoic acid (DHLA) to human serum albumin (HSA) was characterised. The binding was monitored by several spectroscopic methods together with molecular docking approach. HSA was able to bind DHLA with moderate affinity, 1.00?0.05?104 M-1. Spectroscopic data demonstrated that the preferential binding site for DHLA on HSA is IIA (Sudlow I). Both experimental and molecular docking analysis identified electrostatic (salt bridges) and hydrogen bonds as the key interactions involved in DHLA binding to HSA. Molecular docking confirmed that Sudlow I site could accommodate DHLA and ligand is bound to the protein in a specific conformation. The molecular dynamic simulation showed that the formed complex is stable. Binding of DHLA does not affect the structure of protein, but it thermally stabilises HSA. Bound DHLA had no effect on the susceptibility of HSA to trypsin digestion. Since DHLA is a commonly used food supplement, the knowledge of its pharmacokinetics and pharmacodynamic properties in an organism is very important. This study further expands it by providing a detailed analysis of its interaction with HSA, the primary drug transporter in the circulation.

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A novel Vip3Aa16-Cry1Ac chimera toxin: Enhancement of toxicity against Ephestia kuehniella, structural study and molecular docking

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2018.05.161 ◽

2018 ◽

Vol 117 ◽

pp. 752-761 ◽

Cited By ~ 7

Author(s):

Sameh Sellami ◽

Sonia Jemli ◽

Nouha Abdelmalek ◽

Marwa Cherif ◽

Lobna Abdelkefi-Mesrati ◽

...

Keyword(s):

Molecular Docking ◽

Structural Study ◽

Ephestia Kuehniella

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Dihydro-alpha-lipoic acid binds to human serum albumin at Sudlow I binding site

10.1101/2020.10.16.342121 ◽

2020 ◽

Author(s):

Nikola Gligorijević ◽

Vladimir Šukalović ◽

Goran Miljuš ◽

Olgica Nedić ◽

Ana Penezić

Keyword(s):

Molecular Docking ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Binding Site ◽

Lipoic Acid ◽

Electrostatic Interactions ◽

Dietary Intervention ◽

Alpha Lipoic Acid ◽

Preferential Binding

ABSTRACTBinding of dihydro-alpha-lipoic acid (DHLA) to human serum albumin (HSA) was characterised in detail in this study. Binding process was monitored by spectroscopic methods and molecular docking approach. HSA binds DHLA with moderate affinity, 0.80 ± 0.007 × 104 M−1. Spectroscopic data demonstrated that the preferential binding site for DHLA on HSA is IIA (Sudlow I). Hydrogen bonds and electrostatic interactions were identified as the key binding interactions. DHLA binding thermally stabilized HSA, yet it had no effect on HSA structure and its susceptibility to trypsin digestion. Molecular docking confirmed that Sudlow I site accommodated DHLA in a certain conformation in order for binding to occur. Molecular dynamic simulation showed that formed complex is stable. Reported results offer future perspectives for investigations regarding the use of DHLA as a dietary intervention but also raise concerns about the effectiveness of alpha-lipoic acid and DHLA in treatment of patients with COVID-19.

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An Ultra-Structural Study of Human Melanoma in Vivo and Vitro

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100091275 ◽

1976 ◽

Vol 34 ◽

pp. 258-259

Author(s):

James R. Gaylor ◽

Fredda Schafer ◽

Robert E. Nordquist

Keyword(s):

Endoplasmic Reticulum ◽

Golgi Apparatus ◽

Protein Aggregation ◽

Structural Study ◽

Human Melanoma ◽

Protein Matrix ◽

Early Form ◽

Endoplasmic Reticulum Protein ◽

Mitochondrial Origin

Several theories on the origin of the melanosome exist. These include the Golgi origin theory, in which a tyrosinase-rich protein is "packaged" by the Golgi apparatus, thus forming the early form of the melanosome. A second theory postulates a mitochondrial origin of melanosomes. Its author contends that the melanosome is a modified mitochondria which acquires melanin during its development. A third theory states that a pre-melanosome is formed in the smooth or rough endoplasmic reticulum. Protein aggregation is suggested by one author as a possible source of the melanosome. This fourth theory postulates that the melanosome originates when the protein products of several genetic loci aggregate in the cytoplasm of the melanocyte. It is this protein matrix on which the melanin is deposited. It was with these theories in mind that this project was undertaken.

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