PMID- 36001177
OWN - NLM
STAT- MEDLINE
DCOM- 20220826
LR  - 20221207
IS  - 0948-5023 (Electronic)
IS  - 1610-2940 (Print)
IS  - 0948-5023 (Linking)
VI  - 28
IP  - 9
DP  - 2022 Aug 24
TI  - Butein as a potential binder of human ACE2 receptor for interfering with 
      SARS-CoV-2 entry: a computer-aided analysis.
PG  - 270
LID - 10.1007/s00894-022-05270-0 [doi]
LID - 270
AB  - Natural products have been included in our dietary supplements and have been 
      shown to have numerous therapeutic properties. With the looming danger of many 
      zoonotic agents and novel emerging pathogens mainly of viral origin, many 
      researchers are launching various clinical trials, testing these compounds for 
      their antiviral activity. The present work deals with some of the available 
      natural compounds from the literature that have demonstrated activity in 
      counteracting pathogen infections. Accordingly, we screened, using in silico 
      methods, this subset of natural compounds for searching potential drug candidates 
      able to interfere in the recognition of severe acute respiratory syndrome 
      coronavirus 2 (SARS-CoV-2) spike protein and its target human 
      angiotensin-converting enzyme 2 (hACE2) receptor, leading to the viral entry. 
      Disrupting that recognition is crucial for slowing down the entrance of viral 
      particles into host cells. The selected group of natural products was examined, 
      and their interaction profiles against the host cell target protein ACE2 were 
      studied at the atomic level. Based on different computer-based procedures 
      including molecular docking, physicochemical property evaluation, and molecular 
      dynamics, butein was identified as a potential hit molecule able to bind the 
      hACE2 receptor. The results indicate that herbal compounds can be effective for 
      providing possible therapeutics for treating and managing coronavirus disease 
      2019 (COVID-19) infection.
CI  - (c) 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, 
      part of Springer Nature.
FAU - Kapoor, Neha
AU  - Kapoor N
AUID- ORCID: 0000-0002-8696-6417
AD  - Department of Chemistry, Hindu College, University of Delhi, Delhi, 110007, 
      India. nehakapoor@hindu.du.ac.in.
FAU - Ghorai, Soma Mondal
AU  - Ghorai SM
AUID- ORCID: 0000-0003-0228-6615
AD  - Department of Zoology, Hindu College, University of Delhi, Delhi, 110007, India.
FAU - Khuswaha, Prem Kumar
AU  - Khuswaha PK
AUID- ORCID: 0000-0002-0290-4455
AD  - Integrated Product Development, Innovation Plaza, Dr. Reddy's Laboratories Ltd, 
      Bachupally, Quthbullapur, Hyderabad, 500090, Telangana, India.
FAU - Bandichhor, Rakeshwar
AU  - Bandichhor R
AUID- ORCID: 0000-0003-2673-1429
AD  - Integrated Product Development, Innovation Plaza, Dr. Reddy's Laboratories Ltd, 
      Bachupally, Quthbullapur, Hyderabad, 500090, Telangana, India.
FAU - Brogi, Simone
AU  - Brogi S
AUID- ORCID: 0000-0001-9375-6242
AD  - Department of Pharmacy, University of Pisa, Via Bonanno, 6, 56126, Pisa, Italy. 
      simone.brogi@unipi.it.
LA  - eng
PT  - Journal Article
DEP - 20220824
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
RN  - 0 (Antiviral Agents)
RN  - 0 (Biological Products)
RN  - 0 (Chalcones)
RN  - 0 (Spike Glycoprotein, Coronavirus)
RN  - 0 (spike protein, SARS-CoV-2)
RN  - 4WVS5M0LGF (butein)
RN  - EC 3.4.15.1 (Peptidyl-Dipeptidase A)
RN  - EC 3.4.17.23 (Angiotensin-Converting Enzyme 2)
SB  - IM
MH  - Angiotensin-Converting Enzyme 2
MH  - Antiviral Agents/pharmacology
MH  - *Biological Products
MH  - Chalcones
MH  - Humans
MH  - Molecular Docking Simulation
MH  - Peptidyl-Dipeptidase A/metabolism
MH  - Protein Binding
MH  - SARS-CoV-2
MH  - Spike Glycoprotein, Coronavirus/metabolism
MH  - *COVID-19 Drug Treatment
PMC - PMC9399596
OTO - NOTNLM
OT  - Butein
OT  - Molecular modeling
OT  - Natural products
OT  - Phytoconstituents
OT  - SARS-CoV-2
OT  - hACE-2
COIS- The authors declare no competing interests.
EDAT- 2022/08/25 06:00
MHDA- 2022/08/27 06:00
PMCR- 2022/08/24
CRDT- 2022/08/24 11:17
PHST- 2022/03/18 00:00 [received]
PHST- 2022/08/12 00:00 [accepted]
PHST- 2022/08/24 11:17 [entrez]
PHST- 2022/08/25 06:00 [pubmed]
PHST- 2022/08/27 06:00 [medline]
PHST- 2022/08/24 00:00 [pmc-release]
AID - 10.1007/s00894-022-05270-0 [pii]
AID - 5270 [pii]
AID - 10.1007/s00894-022-05270-0 [doi]
PST - epublish
SO  - J Mol Model. 2022 Aug 24;28(9):270. doi: 10.1007/s00894-022-05270-0.