Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis

Imtiaz, Shah; Banoo, Syqa; Muzaffar, Sughra; Ali, Sk Ajim

doi:10.1007/s11224-021-01727-9

Cited by 11 publications

(2 citation statements)

References 22 publications

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“…For these ligands, the docking technique was used to find many different conformations. The one with the best pose and the lowest binding energy was chosen [ 26 , 34 ].…”

Section: Methodsmentioning

confidence: 99%

Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach

Dhingra

Bhardwaj

et al. 2023

Struct Chem

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COVID-19 which is caused by the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) has been declared pandemic in 2019. Though there is development of vaccines but there is an emergence requirement of drugs against SARS-CoV-2. Antiviral peptides can be rationally created and improved based on the known structures of viral proteins and their biological targets. In the given study, small peptide inhibitors with three amino acids are designed and docked against SARS-CoV-2 coronavirus using molecular docking approach. All the designed peptides bind at the active site but the highest binding affinity was observed for HisGluAsp. Molecular dynamics was performed to validate the stability and interactions of compound. The molecule has followed the druglikeness properties and with highest probability of being absorbed by the gastrointestinal tract. The results of the current investigation point to the possibility that the identified small peptides may prevent SARS-CoV-2 infection, although additional wet-lab tests are still required to confirm these results.

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“…For these ligands, the docking technique was used to find many different conformations. The one with the best pose and the lowest binding energy was chosen [ 26 , 34 ].…”

Section: Methodsmentioning

confidence: 99%

Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach

Dhingra

Bhardwaj

et al. 2023

Struct Chem

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“…In this paper, we study the molecular docking of dopamine family compounds in the -cyclodextrin cavity using surflex dock implemented in Sybyl software in order to determine 5 the most driving forces in the inclusion of dopamine family compounds in -cyclodextrin [11,12].…”

mentioning

confidence: 99%

Dopamine Family Complexes With β-Cyclodextrin: Molecular Docking Studies

Cheriet¹,

Djemil²,

Хеллаф

et al. 2021

Polycyclic Aromatic Compounds

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This study concerns the molecular docking of dopamine family compounds in the βcyclodextrin (β-CD) to establish the most critical driving forces in complexation. We adopt a new method to deduce driving forces using the contact between the guest surface and the host surface; we call it docking study by surface. These surfaces allow us to examine hydrophobic interactions, hydrogen interactions, electrostatic potential and dipole moment. The results found in this paper confirm the experimental results. Finally, we suggest a number of molecules that can form stable inclusion complexes.

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Exploring Antimicrobial Hydroxypropyl-β-Cyclodextrin Inclusion Complexes for Cheese Preservation: A Combined Theoretical and Experimental Study

Silva,

Marques,

Mendes

et al. 2024

Food Bioprocess Technol

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Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis

Cited by 11 publications

References 22 publications

Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach

Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach

Dopamine Family Complexes With β-Cyclodextrin: Molecular Docking Studies

Exploring Antimicrobial Hydroxypropyl-β-Cyclodextrin Inclusion Complexes for Cheese Preservation: A Combined Theoretical and Experimental Study

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