scholarly journals Insilico Analysis of PHB from Halophiles for potential Bio-medical applications

2019 ◽  
pp. 211-218
Author(s):  
Vinod. P S ◽  
Neha Guttikonda ◽  
Snehal. M. Mathe ◽  
M B Sulochana
Keyword(s):  
Carbon Dioxide ◽  
Nuclear Magnetic Resonance ◽  
Drug Carrier ◽  
Halophilic Bacteria ◽  
Docking Studies ◽  
Medical Applications ◽  
Hydroxybutyric Acid ◽  
Lipinski’S Rule ◽  
Toxicity Analysis

Polyhydroxybutyrate (PHB) is an important biopolymer accumulated by halophilic organisms. PHA is a family of polyesters is accumulated as granules in the cell of bacteria. Polyhydroxybutyrate (PHB) can be used as an alternative polymer to polylactide-glycolides for drug carrier production. It is a linear homopolymer biosynthesized by various strains of bacteria by condensation of D (-)-B-hydroxybutyric acid and used as an energy and carbon source. PHB can be obtained by extraction from bacteria or by chemical synthesis. To be suitable as drug carrier the PHB (polymer) has to be biocompatible, biodegradable in certain applications, and nontoxic. PHB seems to be biocompatible and biodegrades readily to carbon dioxide in bacteria; however, in humans, the reports are few and contradictory. The PHB was extracted from halophilic bacteria. The structural characterization of PHB was done by using NMR (nuclear magnetic resonance). To genenerate SMILES the structure were drawn in MarvinSketch. The PHB were screened based on the Lipinski’s rule of 5. The PHB molecule was subjected to the toxicity analysis and those that passed the toxicity test analyzed for docking studies.

Extraction and Characterization of Galactomannan from Seeds of Leucaena leucocephala

2015 ◽  
Vol 1134 ◽  
pp. 213-219 ◽  
Author(s):  
Shazlinda Shirajuddin ◽  
Dzaraini Kamarun ◽  
Nahlah Elkudssiah Ismail ◽  
Mohd Shahezwan Abdul Wahab ◽  
Abdul Rashid Li ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Nuclear Magnetic Resonance ◽  
High Performance Liquid Chromatography ◽  
Leucaena Leucocephala ◽  
High Performance ◽  
Drug Carrier ◽  
Total Carbohydrate ◽  
Total Carbohydrate Content ◽  
G Ratio

Galactomannan is a biopolymer polysaccharides mostly obtained from Leguminosae plant have shown an interesting capability as drug carrier. In this study, galactomannan from the seeds ofLeucaenaleucocephalaknown locally as ‘petai belalang’ was obtained by water extraction. The galactomannan was characterized structurally by nuclear magnetic resonance (NMR) and fourier transform infrared spectroscopy (FTIR). Highly molecular weight of galactomannan, > 2.56 x 106Da, was successfully extracted from the plant. Total carbohydrate content of this polysaccharides is 74.84% and composition of galactose and mannose have been confirm by high performance liquid chromatography (HPLC) which is 36.67% and 38.17% respectively. M/G ratio was determined as 1:1. Hence, galactomannan has been successfully extracted from the seeds ofLeucaenaleucocephala.

scholarly journals SYNTHESIS, CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS OF PROLINE (PYRROLIDINE 2-CARBOXYLIC ACID) AND PROLINAMIDE (PYRROLIDINE 2-CARBOXYLIC ACID AMIDE) ISOMERS AS BACTERIAL COLLAGENASE INHIBITORS

2019 ◽  
Vol 12 (1) ◽  
pp. 487
Author(s):  
Kavya Sundararaju ◽  
Ramesh Kumar Chidambaram ◽  
Radhakrishnan Narayanaswamy
Keyword(s):  
Carboxylic Acid ◽  
Acid Amide ◽  
Docking Studies ◽  
Physicochemical Analysis ◽  
Lipinski’S Rule ◽  
Bacterial Collagenase ◽  
Brain Barrier Permeability ◽  
Lipinski’S Rule Of Five ◽  
Photoaging Of Skin

Objectives: D-proline is an isomer of L-proline, naturally occurring amino acid. Apart from this, several proline homologs and analogs are available in nature. For instance, hydroxyproline one of proline analog plays a key role in collagen function. Inhibition of collagenase activity plays a significant role in protecting the unbalanced turnover of collagen, caused due to inflammation and photoaging of skin. This prompted us to carry out the study on proline and prolinamide isomers.Methods: These proline and prolinamide isomers were evaluated on the docking behavior of bacterial collagenase using PatchDock. In addition, molecular physicochemical, drug-likeness, absorption, distribution, metabolism and excretion (ADME) analysis, synthesis, and characterization of four prolinamide isomers were also carried out.Results: All the four synthesized prolinamide isomers showed >90% yield. The molecular physicochemical analysis revealed that proline and prolinamide isomers showed nil violation and complied well with the Lipinski’s rule of five. ADME analysis showed that prolinamide isomers predicated to have blood–brain barrier permeability. Docking studies revealed that D (S, R) prolinamide isomer showed the maximum atomic contact energy (−115.09 kcal/mol) with that of Clostridium histolyticum collagenase.Conclusion: Thus, the present study showed the potential of proline and prolinamide isomers as collagenase inhibitors.

scholarly journals SYNTHESIS, CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS OF PROLINE (PYRROLIDINE 2-CARBOXYLIC ACID) AND PROLINAMIDE (PYRROLIDINE 2-CARBOXYLIC ACID AMIDE) ISOMERS AS BACTERIAL COLLAGENASE INHIBITORS

2019 ◽  
Vol 12 (1) ◽  
pp. 487
Author(s):  
Kavya Sundararaju ◽  
Ramesh Kumar Chidambaram ◽  
Radhakrishnan Narayanaswamy
Keyword(s):  
Carboxylic Acid ◽  
Acid Amide ◽  
Docking Studies ◽  
Physicochemical Analysis ◽  
Lipinski’S Rule ◽  
Bacterial Collagenase ◽  
Brain Barrier Permeability ◽  
Lipinski’S Rule Of Five ◽  
Photoaging Of Skin

Objectives: D-proline is an isomer of L-proline, naturally occurring amino acid. Apart from this, several proline homologs and analogs are available in nature. For instance, hydroxyproline one of proline analog plays a key role in collagen function. Inhibition of collagenase activity plays a significant role in protecting the unbalanced turnover of collagen, caused due to inflammation and photoaging of skin. This prompted us to carry out the study on proline and prolinamide isomers.Methods: These proline and prolinamide isomers were evaluated on the docking behavior of bacterial collagenase using PatchDock. In addition, molecular physicochemical, drug-likeness, absorption, distribution, metabolism and excretion (ADME) analysis, synthesis, and characterization of four prolinamide isomers were also carried out.Results: All the four synthesized prolinamide isomers showed >90% yield. The molecular physicochemical analysis revealed that proline and prolinamide isomers showed nil violation and complied well with the Lipinski’s rule of five. ADME analysis showed that prolinamide isomers predicated to have blood–brain barrier permeability. Docking studies revealed that D (S, R) prolinamide isomer showed the maximum atomic contact energy (−115.09 kcal/mol) with that of Clostridium histolyticum collagenase.Conclusion: Thus, the present study showed the potential of proline and prolinamide isomers as collagenase inhibitors.

Clinical Characterization of High-Dose Gamma-Hydroxybutyric Acid (GHB) Intoxication

2006 ◽  
Author(s):  
Matthew W. Johnson ◽  
Lawrence P. Carter ◽  
Annie Umbricht ◽  
Roland R. Griffiths
Keyword(s):  
High Dose ◽  
Hydroxybutyric Acid

Design, Synthesis and Pharmacological Evaluation of New Thiazole Derivatives as Anthelmintic Agents

2020 ◽  
Vol 13 (5) ◽  
pp. 5075-5081
Author(s):  
Sirisha Kalam ◽  
Sai Krishn G ◽  
Kumara Swamy D ◽  
Sai Santhoshi K ◽  
Durga Prasad K
Keyword(s):  
Anthelmintic Activity ◽  
Docking Studies ◽  
Molecular Property ◽  
Thiazole Derivatives ◽  
Pharmacological Agents ◽  
Design Synthesis ◽  
Standard Drug ◽  
Lipinski’S Rule ◽  
Mass Spectral ◽  
Tubulin Protein

Pharmacological agents that kills parasites are essential drugs in some tropical countries. In this study, a series of 2-amino substituted 4-phenyl thiazole derivatives (4a-e) have been synthesized by the conventional method. The thiazole derivatives were synthesized by three steps. The obtained five derivatives were purified by recrystallization using methanol as a solvent or column chromatography. They were characterized by melting point, TLC, FTIR, 1H NMR and MASS spectral data. Compounds 4a-e were evaluated in silico by using different software’s (Lipinski’s Rule of 5, OSIRIS molecular property explorer, Molsoft molecular property explorer, and PASS & docking studies). These compounds were then evaluated for their possible anthelmintic activity against Indian adult earth worms (Pherituma postuma). All the compounds displayed significant anthelmintic activity. Compound 4c and 4e were more potent compounds when compared with the standard drug (mebendazole). Molecular docking studies guided and proved the biological activity against beta tubulin protein (1OJ0). In conclusions, these new molecules have promising potential as anthelmintic for treatment of parasites.   

Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone

2015 ◽  
Vol 15 (17) ◽  
pp. 1743-1749 ◽  
Author(s):  
Aurelio San-Martin ◽  
Viviana Donoso ◽  
Sergio Leiva ◽  
Mitchell Bacho ◽  
Solange Nunez ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Antitumoral Activity ◽  
Molecular Docking Studies
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