Chemical interaction analysis of L-Theanine compounds from Camellia sinensis L. with kainate glutamate receptors and their toxicity effect as anti autism candidates based on in silico

2020 ◽  
Author(s):  
Mohamad Amin ◽  
Nanda Hilda Khikmawati ◽  
Suryadi ◽  
Ihya Fakhrurizal Amin ◽  
Kodama Yayoi ◽  
...  
Keyword(s):  
Glutamate Receptors ◽  
Camellia Sinensis ◽  
In Silico ◽  
Chemical Interaction ◽  
Interaction Analysis ◽  
Toxicity Effect

scholarly journals In Silico Molecular Docking and Interaction Analysis of Traditional Chinese Medicines Against SARS-CoV-2 Receptor

2021 ◽  
Vol 16 (5) ◽  
pp. 1934578X2110150
Author(s):  
Gang Li ◽  
Wei Zhou ◽  
Xiurong Zhao ◽  
Ying Xie
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Interaction Analysis ◽  
Herbal Remedies ◽  
Receptor Protein ◽  
Stable Complex ◽  
Traditional Chinese Medicines ◽  
Ligand Interaction ◽  
Chinese Medicines ◽  
In Silico Molecular Docking

The novel coronavirus, 2019-nCoV, has led to a major pandemic in 2020 and is responsible for more than 2.9 million officially recorded deaths worldwide. As well as synthetic anti-viral drugs, there is also a need to explore natural herbal remedies. The Traditional Chinese Medicines (TCMs) system has been used for thousands of years for the prevention, diagnosis, and treatment of several chronic diseases. In this paper, we performed an in silico molecular docking and interaction analysis of TCMs against SARS-CoV-2 receptor RNA-dependent RNA polymerase (RdRp). We obtained the 5 most effective plant compounds which had a better binding affinity towards the target receptor protein. These compounds areforsythoside A, rutin, ginkgolide C, icariside II, and nolinospiroside E. The top-ranked compound, based on docking score, was nolinospiroside, a glycoside found in Ophiopogon japonicas that has antioxidant properties. Protein-ligand interaction analysis discerned that nolinospiroside formed a strong bond between ARG 349 of the protein receptor and the carboxylate group of the ligand, forming a stable complex. Hence, nolinospiroside could be deployed as a lead compound against SARS-CoV-2 infection that can be further investigated for its potential benefits in curbing the viral infection.

In-Silico Analysis to Identify Potential Inhibitors Against the Protein NSP12 of SARS-CoV-2

2021 ◽  
Vol 6 (3) ◽  
pp. 48-60
Author(s):  
Hima Vyshnavi ◽  
Gayathri S. S. ◽  
Shahanas Naisam ◽  
Suvanish Kumar ◽  
Nidhin Sreekumar
Keyword(s):  
In Silico ◽  
Interaction Analysis ◽  
In Silico Analysis ◽  
Drug Efficacy ◽  
Drug Candidate ◽  
In Vivo Analysis ◽  
The Stability ◽  
Potential Inhibitors ◽  
Silico Analysis

In this pandemic condition, a drug candidate which is effective against COVID-19 is very much desired. This study initiates an in silico analysis to screen small molecules such as phytochemicals, drug metabolites, and natural metabolites against Nsp12 (a catalytic unit for RNA transcription and replication). Molecular interaction analysis of 6M71 was carried out against 2,860 ligands using Schrodinger Glide software. After docking analysis, the top 10 molecules (Glide score) were subjected to MD simulation for validating the stability. It resulted in top 10 compounds with high binding affinities with the target molecule NSP 12. Out of these, top 3 compounds including PSID_08_LIG3 (HMDB0133544), PSID_08_LIG4 (HMDB0132898), and PSID_08_LIG9 (HMDB0128199) show better Glide scores, better H-bond interaction, better MMGBSA value and stability on dynamic simulation after analysis of the results. The suggested ligands can be postulated as effective antiviral drugs against COVID-19. Further in vivo analysis is needed for validating the drug efficacy.

Effect of Methacryloyloxydecyl Dihydrogen Phosphate–Containing Silane and Adhesive Used Alone or in Combination on the Bond Strength and Chemical Interaction With Zirconia Ceramics Under Thermal Aging

2020 ◽  
Vol 45 (5) ◽  
pp. 516-527 ◽  
Author(s):  
MF Gutierrez ◽  
J Perdigão ◽  
P Malaquias ◽  
AM Cardenas ◽  
F Siqueira ◽  
...  
Keyword(s):  
Bond Strength ◽  
Computer Aided Design ◽  
Chemical Interaction ◽  
Interaction Analysis ◽  
Resin Cement ◽  
Dihydrogen Phosphate ◽  
Universal Adhesive ◽  
Adhesive Application ◽  
Aided Design ◽  
Silane Solution

Clinical Relevance Achieving durable bonding to zirconia is fundamental for the application of a methacryloyloxydecyl dihydrogen phosphate (MDP)–containing silane solution or an MDP-containing silane solution associated with an MDP-containing universal adhesive. SUMMARY Objectives: To evaluate the effect of a methacryloyloxydecyl dihydrogen phosphate (MDP)–containing silane coupling agent and universal adhesive, used alone or in combination, on the microshear bond strength (μSBS) to zirconia after 24 hours of water storage (24h) and after 10,000 thermocycles (TC), complemented with chemical analysis of the surface to establish the presence of MDP on the surface of the zirconia after bonding procedures. Methods and Materials: Thirty computer-aided design/computed-aided manufacturing blocks of zirconia were cut into four sections (6×6×6 mm) and sintered. Zirconia sections (n=96) were assigned to 24 groups according to three factors: 1) silane (no silane, Monobond S [MBS], Monobond P [MB+]), 2) adhesive + resin cement (no adhesive + Enforce [ENF], no adhesive + RelyX Ultimate [REX], Prime&Bond Elect + Enforce [PBE/ENF], Scotchbond Universal + RelyX Ultimate [SBU/REX]), and 3) thermocycling (no thermocycling [24h], 10,000 thermocycles [TC]). Upon silane/adhesive application, cylinder-shaped matrices were filled with resin cement and light cured. Specimens were tested in μSBS (1.0 mm/min) after 24h or TC. The μSBS data were analyzed using twoway ANOVA and Tukey’s post hoc test (α=0.05). In addition, micro-Raman spectroscopy was used to analyze the zirconia surface for immediate chemical interaction analysis (n=24). Results: For the 24h condition, PBE/ENF resulted in lower mean μSBS than both groups with silane without PBE (MBS and MB+ groups; p<0.001). SBU alone or MB+ alone and MB+ associated with SBU showed the highest mean μSBS (p<0.001). For the TC condition, all groups showed a significant decrease in mean μSBS compared with those of 24h (p<0.001), with the exception of MB+ associated to SBU (p>0.05). However, the application of MB+ alone or MB+ associated to SBU resulted in higher mean μSBS (p<0.001) after TC than the remaining TC groups. In terms of chemical interaction, only the SBU groups, alone or combined with both of the silane agents, were associated with the methacrylate groups after rinsing. Conclusions: The results of the current study support the use of an MDP-containing silane solution or an MDP-containing silane solution associated with an MDP-containing universal adhesive for bonding to air-abraded zirconia, as a more stable bonding after thermocycling.

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