scholarly journals In-silico screening and identification of phytochemicals from Centella asiatica as potential inhibitors of sodium-glucose co-transporter 2 for treating diabetes

2021 ◽  
pp. 1-18
Author(s):  
Mark Andrian B. Macalalad ◽  
Arthur A. Gonzales
Keyword(s):  
In Silico ◽  
Centella Asiatica ◽  
In Silico Screening ◽  
Screening And Identification ◽  
Potential Inhibitors

In silico Screening of Phytochemicals as Potential Inhibitors of SARS-CoV-2 Mpro and Human ACE-2

2022 ◽  
Vol 18 (1) ◽  
pp. 104-115
Author(s):  
Anurag Chaudhary ◽  
Ritu Tomar ◽  
Syed Mohammed B ◽  
Mohd. Imran ◽  
Saleh I. Alaqel ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Screening ◽  
Potential Inhibitors

scholarly journals Design, synthesis and in silico screening of benzoxazole–thiazolidinone hybrids as potential inhibitors of SARS-CoV-2 proteases

RSC Advances ◽  
2021 ◽  
Vol 11 (62) ◽  
pp. 39328-39342
Author(s):  
Vijay Sai Krishna Cheerala ◽  
Prasanth Ghanta ◽  
Sundaresan Chittor Neelakantan
Keyword(s):  
In Silico ◽  
In Silico Screening ◽  
Design Synthesis ◽  
Bioactive Scaffolds ◽  
Potential Inhibitors

A novel combination of two bioactive scaffolds – benzoxazole and 4-thiazolidinone (B–T hybrids) as potential inhibitors of SARS-CoV-2.

scholarly journals In silico Screening and Identification of Natural Compound Sophoraflavanone G as Potential Human Sodium-Glucose Cotransporter 2 Inhibitor

2021 ◽  
Vol 11 (6) ◽  
pp. 14173-14184
Keyword(s):  
Diabetes Mellitus ◽  
In Silico ◽  
Natural Compound ◽  
Natural Compounds ◽  
Stable Complex ◽  
In Silico Screening ◽  
Therapeutic Modalities ◽  
Sodium Glucose Cotransporter ◽  
Screening And Identification

Type 2 diabetes mellitus (T2DM) is characterized by insulin resistance, and it is hitherto incurable. Among different therapeutic modalities, glucose co-transporter (SGLT) inhibitors have gained prominence. In the current study, we have screened natural compounds as potential SGLT inhibitor and compared with conventional gliflozin drugs. We have selected human SGLT 1 and 2 sequences modeled by homology modeling using SWISS-MODEL server, stability analysis was performed in silico. We used CDOCKER to dock the selected gliflozin drugs and natural compounds with SGLT 1 and 2. We further checked adsorption, distribution, metabolism, excretion, and toxicity using ADMETSAR tools and identified Sophoraflavonone G as a potential natural compound with good binding energy and drug-like characteristics. The molecular dynamic simulation revealed sophoraflavonone G binds with SGLT2 and forms a stable complex.

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