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10.1007/s11030-020-10148-5 http://scihub22266oqcxt.onion/10.1007/s11030-020-10148-5 33079314!7573527!33079314     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Mol+Divers 2021 ; 25 (3): 1731-1744 Nephropedia Template TP {{tp|p=33079314|t=2021. Using Chou s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors |pdf=|usr=}}{{33079314}} gab.com Text Using Chou s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors JO: Mol Divers http://www.kidney.de/pget.php?&tw=1&pmid=33079314 #FOAvip Recently emerged SARS-CoV-2 is the cause of the ongoing outbreak of COVID-19. It is responsible for the deaths of millions of people and has caused global economic and social disruption. The numbers of COVID-19 cases are increasing exponentially across the world. Control of this pandemic disease is challenging because there is no effective drug or vaccine available against this virus and this situation demands an urgent need for the development of anti-SARS-CoV-2 potential medicines. In this regard, the main protease (Mpro) has emerged as an essential drug target as it plays a vital role in virus replication and transcription. In this research, we have identified two novel potent inhibitors of the Mpro (PubChem3408741 and PubChem4167619) from PubChem database by pharmacophore-based high-throughput virtual screening. The molecular docking, toxicity, and pharmacophore analysis indicate that these compounds may act as potential anti-viral candidates. The molecular dynamic simulation along with the binding free energy calculation by MMPBSA showed that these compounds bind to Mpro enzyme with high stability over 50 ns. Our results showed that two compounds: PubChem3408741 and PubChem4167619 had the binding free energy of - 94.02 kJ mol(-1) and - 122.75 kJ mol(-1), respectively, as compared to reference X77 (- 76.48 kJ mol(-1)). Based on our work's findings, we propose that these compounds can be considered as lead molecules for targeting Mpro enzyme and they can be potential SARS-CoV-2 inhibitors. These inhibitors could be tested in vitro and explored for effective drug development against COVID-19. Twit Text FOAVip Using Chou s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors ????Mol Divers http://www.kidney.de/pget.php?&tw=1&pmid=33079314 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33079314 #FOAvip English Wikipedia <ref>{{Cite pmid|33079314}}</ref> Using Chou s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors #MMPMID33079314 Pundir H; Joshi T; Joshi T; Sharma P; Mathpal S; Chandra S; Tamta S Mol Divers 2021[Aug]; 25 (3): 1731-1744 PMID33079314show ga Recently emerged SARS-CoV-2 is the cause of the ongoing outbreak of COVID-19. It is responsible for the deaths of millions of people and has caused global economic and social disruption. The numbers of COVID-19 cases are increasing exponentially across the world. Control of this pandemic disease is challenging because there is no effective drug or vaccine available against this virus and this situation demands an urgent need for the development of anti-SARS-CoV-2 potential medicines. In this regard, the main protease (Mpro) has emerged as an essential drug target as it plays a vital role in virus replication and transcription. In this research, we have identified two novel potent inhibitors of the Mpro (PubChem3408741 and PubChem4167619) from PubChem database by pharmacophore-based high-throughput virtual screening. The molecular docking, toxicity, and pharmacophore analysis indicate that these compounds may act as potential anti-viral candidates. The molecular dynamic simulation along with the binding free energy calculation by MMPBSA showed that these compounds bind to Mpro enzyme with high stability over 50 ns. Our results showed that two compounds: PubChem3408741 and PubChem4167619 had the binding free energy of - 94.02 kJ mol(-1) and - 122.75 kJ mol(-1), respectively, as compared to reference X77 (- 76.48 kJ mol(-1)). Based on our work's findings, we propose that these compounds can be considered as lead molecules for targeting Mpro enzyme and they can be potential SARS-CoV-2 inhibitors. These inhibitors could be tested in vitro and explored for effective drug development against COVID-19. |Coronavirus 3C Proteases/*antagonists & inhibitors/chemistry/metabolism[MESH] |Drug Evaluation, Preclinical[MESH] |Molecular Docking Simulation[MESH] |Protease Inhibitors/*chemistry/metabolism/*pharmacology[MESH] |Protein Conformation[MESH] |SARS-CoV-2/drug effects/*enzymology[MESH] |Thermodynamics[MESH]Using Chou s 5-steps rule to study pharmacophore-based virtual screeni(epmc).pdf DeepDyve Pubget Overpricing