Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus
Identifieur interne : 000469 ( 2020/Analysis ); précédent : 000468; suivant : 000470Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus
Auteurs : Hasanain Abdulhameed Odhar [Iraq] ; Salam Waheed Ahjel [Iraq] ; Ali A. Mohammed Ali Albeer [Iraq] ; Ahmed Fadhil Hashim [Iraq] ; Ali Mahmood Rayshan [Iraq] ; Suhad Sami Humadi [Iraq]Source :
- Bioinformation [ 0973-8894 ] ; 2020.
Abstract
Design and development of an effective drug to combat the 2019 novel coronavirus remains a challenge. Therefore, it is of interest to study the binding features of 1615 FDA approved drugs with the recently known 2019-nCoV main protease structure having high sequence homology with that from SARS-CoV. We document the binding features of top 10 drugs with the target protein. We further report that Conivaptan and Azelastine are mainly involved in hydrophobic interactions with active site residues. Both drugs can maintain close proximity to the binding pocket of main protease during simulation. However, these data need further in vitro and in vivo evaluation to repurpose these two drugs against 2019-nCoV.
Url:
DOI: 10.6026/97320630016236
PubMed: NONE
PubMed Central: 7147498
Affiliations:
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Therefore, it is of interest to study the binding features of 1615 FDA approved
drugs with the recently known 2019-nCoV main protease structure having high sequence homology with that from SARS-CoV. We document the binding features of top 10 drugs with the target
protein. We further report that Conivaptan and Azelastine are mainly involved in hydrophobic interactions with active site residues. Both drugs can maintain close proximity to the binding
pocket of main protease during simulation. However, these data need further in vitro and in vivo evaluation to repurpose these two drugs against 2019-nCoV.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey=" Weiss, Sr" uniqKey=" Weiss S">SR Weiss</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Masters, Ps" uniqKey=" Masters P">PS Masters</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Kuiken, T" uniqKey=" Kuiken T">T Kuiken</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Raj, Vs" uniqKey=" Raj V">VS Raj</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Graham, Rl" uniqKey=" Graham R">RL Graham</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Drexler, Jf" uniqKey=" Drexler J">JF Drexler</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Azhar, Ei" uniqKey=" Azhar E">EI Azhar</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Huang, C" uniqKey=" Huang C">C Huang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Lu, R" uniqKey=" Lu R">R Lu</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Assiri, A" uniqKey=" Assiri A">A Assiri</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Lee, N" uniqKey=" Lee N">N Lee</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Li, Q" uniqKey=" Li Q">Q Li</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Wan, Y" uniqKey=" Wan Y">Y Wan</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Pettersen, Ef" uniqKey=" Pettersen E">EF Pettersen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Hilgenfeld, R" uniqKey=" Hilgenfeld R">R Hilgenfeld</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Wang, F" uniqKey=" Wang F">F Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Yang, H" uniqKey=" Yang H">H Yang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Meng, Ec" uniqKey=" Meng E">EC Meng</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Sterling, T" uniqKey=" Sterling T">T Sterling</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Trott, O" uniqKey=" Trott O">O Trott</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Morris, Gm" uniqKey=" Morris G">GM Morris</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey=" Krieger, E" uniqKey=" Krieger E">E Krieger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Liu, X" uniqKey=" Liu X">X Liu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Krieger, E" uniqKey=" Krieger E">E Krieger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Krieger, E" uniqKey=" Krieger E">E Krieger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Maier, Ja" uniqKey=" Maier J">JA Maier</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Jakalian, A" uniqKey=" Jakalian A">A Jakalian</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Wang, J" uniqKey=" Wang J">J Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Hornak, V" uniqKey=" Hornak V">V Hornak</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey=" Essmann, U" uniqKey=" Essmann U">U Essmann</name></author></analytic></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Iraq</li></country></list><tree><country name="Iraq"><noRegion><name sortKey="Odhar, Hasanain Abdulhameed" sort="Odhar, Hasanain Abdulhameed" uniqKey="Odhar H" first="Hasanain Abdulhameed" last="Odhar">Hasanain Abdulhameed Odhar</name></noRegion><name sortKey="Ahjel, Salam Waheed" sort="Ahjel, Salam Waheed" uniqKey="Ahjel S" first="Salam Waheed" last="Ahjel">Salam Waheed Ahjel</name><name sortKey="Albeer, Ali A Mohammed Ali" sort="Albeer, Ali A Mohammed Ali" uniqKey="Albeer A" first="Ali A. Mohammed Ali" last="Albeer">Ali A. Mohammed Ali Albeer</name><name sortKey="Hashim, Ahmed Fadhil" sort="Hashim, Ahmed Fadhil" uniqKey="Hashim A" first="Ahmed Fadhil" last="Hashim">Ahmed Fadhil Hashim</name><name sortKey="Humadi, Suhad Sami" sort="Humadi, Suhad Sami" uniqKey="Humadi S" first="Suhad Sami" last="Humadi">Suhad Sami Humadi</name><name sortKey="Rayshan, Ali Mahmood" sort="Rayshan, Ali Mahmood" uniqKey="Rayshan A" first="Ali Mahmood" last="Rayshan">Ali Mahmood Rayshan</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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