Tuning the Trapping of Epoxides by Endo-Functionalized Molecular Tubes in an Aqueous Medium: A Computational Study

2020 ◽  
Vol 124 (6) ◽  
pp. 3589-3600
Author(s):  
Rabindranath Paul ◽  
Sandip Paul
Keyword(s):  
Aqueous Medium ◽  
Computational Study ◽  
Molecular Tubes

Exploration on the Drug Solubility Enhancement in Aqueous Medium with the Help of Endo-Functionalized Molecular Tubes: A Computational Approach

2021 ◽  
Author(s):  
Rabindranath Paul ◽  
Sandip Paul
Keyword(s):  
Pharmaceutical Industry ◽  
Aqueous Medium ◽  
Aqueous Solubility ◽  
Solubility Enhancement ◽  
Computational Approach ◽  
Drug Solubility ◽  
Drug Candidates ◽  
Drug Molecules ◽  
Molecular Tubes

One major problem in the pharmaceutical industry is the aqueous solubility of newly developed orally administered drug candidates. More than 50 % of the newly developed drug molecules suffer from...

ChemInform Abstract: Multicomponent One-Pot Synthesis of Highly-Functionalized Pyrrole-3-carbonitriles in Aqueous Medium and Their Computational Study.

ChemInform ◽  
2015 ◽  
Vol 46 (25) ◽  
pp. no-no
Author(s):  
Ramakanth Pagadala ◽  
Devendar Reddy Kommidi ◽  
Shravankumar Kankala ◽  
Suresh Maddila ◽  
Parvesh Singh ◽  
...  
Keyword(s):  
Aqueous Medium ◽  
Computational Study ◽  
One Pot ◽  
One Pot Synthesis

A Computational Approach on the Stereoselective Binding of Peptides from Aqueous Medium with Endo-Functionalized Molecular Tubes

2021 ◽  
Author(s):  
Rabindranath Paul ◽  
Aritra Mitra ◽  
Sandip Paul
Keyword(s):  
Amino Acids ◽  
Aqueous Medium ◽  
Computational Approach ◽  
Enantiomerically Pure ◽  
Pharmaceutical Industries ◽  
Molecular Tubes

The need to obtain enantiomerically pure isomers of amino acids and peptides is often realized in the field of biology and in the pharmaceutical industries. Research is underway to devise...

scholarly journals Simulation and Computational Study of Graphene Oxide Nanocarriers Loaded in the Absorption and Release of the Anticancer Drug of Camptothecin

2021 ◽  
Author(s):  
Omid Moradi ◽  
Leila Mahdavian
Keyword(s):  
Graphene Oxide ◽  
Folic Acid ◽  
Aqueous Medium ◽  
Lactone Ring ◽  
Computational Study ◽  
Hydroxyl Group ◽  
Cancer Drug ◽  
Drug Effectiveness ◽  
Absorption Energy ◽  
Nano Graphene

Abstract The structure of nano- graphene oxide, due to its special properties such as hydrophilicity, special surface and suitable biocompatibility, the possibility of high loading of hydrophilic and hydrophobic drugs, has attracted special attention in drug release. In this study, after simulating and optimizing the structure of nano-graphene and then nano-graphene oxide (NGO), it was used to load the anti-cancer drug of camptothecin (CA) in aqueous medium and the optimal conditions for achieving maximum loading efficiency of the drug were investigated. Due to the structure of the drug, there are two forms of lactone ring and carboxylate, which if the lactone ring form is predominant, the effectiveness of the drug is increased, which depends on the pH of environment. The calculated thermodynamic and structural results show that the solubility of the drug in relation to nano-graphene and its lactone ring state are maintained by using nano-graphene oxide. By folic acid as an intermediate in aqueous medium, the drug is released to form of lactone ring and is increased the effectiveness of drug. Lactony is maintained the drug structure and is increased the drug effectiveness. The results show that the presence of the ring in the drug structure and its binding to the mediator of folic acid to nano-graphene oxide is a stabilizing factor of keto tautomer. The calculation of vibrational frequencies show that the presence of folic acid intermediate reduces the vibrational frequency of the hydroxyl group (OH) so that its absorption energy (Ead) is equal to the lowest value 65.24 a.u.

Multicomponent one-pot synthesis of highly-functionalized pyrrole-3-carbonitriles in aqueous medium and their computational study

2015 ◽  
Vol 13 (6) ◽  
pp. 1800-1806 ◽  
Author(s):  
Ramakanth Pagadala ◽  
Devendar Reddy Kommidi ◽  
Shravankumar Kankala ◽  
Suresh Maddila ◽  
Parvesh Singh ◽  
...  
Keyword(s):  
Aqueous Medium ◽  
Computational Study ◽  
One Pot ◽  
One Pot Synthesis

A one-pot protocol involving four-components in water is developed to synthesize functionalized pyrroles.

scholarly journals Structural characterization of α-amino acid complexes of molybdates: a spectroscopic and DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 9010-9018 ◽  
Author(s):  
Lorenzo Biancalana ◽  
Marco Bortoluzzi ◽  
Claudia Forte ◽  
Fabio Marchetti ◽  
Guido Pampaloni
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Aqueous Medium ◽  
Structural Characterization ◽  
Computational Study ◽  
Dft Study ◽  
Amino Acid Complexes

A joint spectroscopic and computational study has allowed us to determine the dinuclear structural core of the products of the reactions between molybdates and α-amino acids in aqueous medium.

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