PMID- 32610445
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20240329
IS  - 2076-2607 (Print)
IS  - 2076-2607 (Electronic)
IS  - 2076-2607 (Linking)
VI  - 8
IP  - 7
DP  - 2020 Jun 29
TI  - Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease 
      (M(pro)).
LID - 10.3390/microorganisms8070970 [doi]
LID - 970
AB  - The main protease (M(pro)) of the newly emerged severe acute respiratory syndrome 
      coronavirus 2 (SARS-CoV-2) was subjected to hyphenated pharmacophoric-based and 
      structural-based virtual screenings using a library of microbial natural products 
      (>24,000 compounds). Subsequent filtering of the resulted hits according to the 
      Lipinski's rules was applied to select only the drug-like molecules. Top-scoring 
      hits were further filtered out depending on their ability to show constant good 
      binding affinities towards the molecular dynamic simulation (MDS)-derived 
      enzyme's conformers. Final MDS experiments were performed on the ligand-protein 
      complexes (compounds 1-12, Table S1) to verify their binding modes and calculate 
      their binding free energy. Consequently, a final selection of six compounds (1-6) 
      was proposed to possess high potential as anti-SARS-CoV-2 drug candidates. Our 
      study provides insight into the role of the M(pro) structural flexibility during 
      interactions with the possible inhibitors and sheds light on the structure-based 
      design of anti-coronavirus disease 2019 (COVID-19) therapeutics targeting 
      SARS-CoV-2.
FAU - Sayed, Ahmed M
AU  - Sayed AM
AD  - Department of Pharmacognosy, Faculty of Pharmacy, Nahda University, 62513 
      Beni-Suef, Egypt.
FAU - Alhadrami, Hani A
AU  - Alhadrami HA
AD  - Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, 
      King Abdulaziz University, Jeddah 21589, Saudi Arabia.
AD  - Special Infectious Agent Unit, King Fahd Medical Research Centre, King Abdulaziz 
      University, Jeddah 21589, Saudi Arabia.
FAU - El-Gendy, Ahmed O
AU  - El-Gendy AO
AD  - Department of Microbiology, Faculty of Pharmacy, Beni-Suef University, 
      62514Beni-Suef, Egypt.
FAU - Shamikh, Yara I
AU  - Shamikh YI
AD  - Department of Microbiology & Immunology, Nahda University, Beni-Suef 62513, 
      Egypt.
AD  - Department of Virology, Egypt Center for Research and Regenerative Medicine 
      (ECRRM), 11517 Cairo, Egypt.
FAU - Belbahri, Lassaad
AU  - Belbahri L
AD  - Laboratory of Soil Biology, Department of Biology, University of Neuchatel, 2000 
      Neuchatel, Switzerland.
FAU - Hassan, Hossam M
AU  - Hassan HM
AD  - Department of Pharmacognosy, Faculty of Pharmacy, Beni-Suef University, 62514 
      Beni-Suef, Egypt.
FAU - Abdelmohsen, Usama Ramadan
AU  - Abdelmohsen UR
AD  - Department of Pharmacognosy, Faculty of Pharmacy, Minia University, 61519 Minia, 
      Egypt.
AD  - Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, 61111 New 
      Minia, Egypt.
FAU - Rateb, Mostafa E
AU  - Rateb ME
AD  - School of Computing, Engineering & Physical Sciences, University of the West of 
      Scotland, Paisley PA1 2BE, UK.
LA  - eng
PT  - Journal Article
DEP - 20200629
PL  - Switzerland
TA  - Microorganisms
JT  - Microorganisms
JID - 101625893
PMC - PMC7409236
OTO - NOTNLM
OT  - Covid-19
OT  - Mpro
OT  - SARS-CoV-2
OT  - docking
OT  - microbial natural products
OT  - molecular dynamic simulation
COIS- The authors declare there is no conflict of interest.
EDAT- 2020/07/03 06:00
MHDA- 2020/07/03 06:01
PMCR- 2020/06/29
CRDT- 2020/07/03 06:00
PHST- 2020/06/18 00:00 [received]
PHST- 2020/06/26 00:00 [revised]
PHST- 2020/06/27 00:00 [accepted]
PHST- 2020/07/03 06:00 [entrez]
PHST- 2020/07/03 06:00 [pubmed]
PHST- 2020/07/03 06:01 [medline]
PHST- 2020/06/29 00:00 [pmc-release]
AID - microorganisms8070970 [pii]
AID - microorganisms-08-00970 [pii]
AID - 10.3390/microorganisms8070970 [doi]
PST - epublish
SO  - Microorganisms. 2020 Jun 29;8(7):970. doi: 10.3390/microorganisms8070970.