PMID- 33554773
OWN - NLM
STAT- MEDLINE
DCOM- 20220823
LR  - 20221012
IS  - 1538-0254 (Electronic)
IS  - 0739-1102 (Linking)
VI  - 40
IP  - 14
DP  - 2022 Sep
TI  - In silico design of enzyme alpha-amylase and alpha-glucosidase inhibitors using molecular 
      docking, molecular dynamic, conceptual DFT investigation and pharmacophore 
      modelling.
PG  - 6308-6329
LID - 10.1080/07391102.2021.1882340 [doi]
AB  - Type 2 diabetes mellitus (T2DM) is characterized by elevated blood glucose levels 
      and can lead to serious complications such as nephropathy, neuropathy, 
      retinopathy and cardiovascular disease. The aim of this work is to identify and 
      investigate the inhibition mechanism of natural flavonoids and phenolics acids 
      against, the alpha-amylase (alphaA) and alpha-glucosidase (alphaG). Therefore, we used different 
      approaches; such as conceptual DFT and pharmacophore mapping in addition to 
      molecular mechanics, dynamics and docking simulations. Whereas, a close agreement 
      was found out to decide that Linarin (Flavones) provides more optimized 
      inhibition of alphaA and alphaG enzymes. Our results have shown that Linarin could be 
      useful as preventative agent, and possibly therapeutic modality for the treatment 
      of metabolic diseases.Communicated by Ramaswamy H. Sarma.
FAU - Chenafa, Hadjer
AU  - Chenafa H
AD  - Laboratory of Therapeutic Chemistry, Annaba, Algeria.
AD  - Department of Pharmacy, Faculty of Medicine, BADJI Mokhtar University of Annaba, 
      Annaba, Algeria.
FAU - Mesli, Fouzia
AU  - Mesli F
AD  - Department of Chemistry, Abu-Bakr Belk aid University of Tlemcen, Tlemcen, 
      Algeria.
AD  - Laboratory of Naturals Products and Bioactive - Lasnabio, Tlemcen, Algeria.
FAU - Daoud, Ismail
AU  - Daoud I
AD  - Laboratory of Naturals Products and Bioactive - Lasnabio, Tlemcen, Algeria.
AD  - Department of Matter Sciences, Mohamed Khider University of Biskra, Biskra, 
      Algeria.
FAU - Achiri, Radja
AU  - Achiri R
AD  - Department of Chemistry, Abu-Bakr Belk aid University of Tlemcen, Tlemcen, 
      Algeria.
AD  - Laboratory of Naturals Products and Bioactive - Lasnabio, Tlemcen, Algeria.
FAU - Ghalem, Said
AU  - Ghalem S
AD  - Department of Chemistry, Abu-Bakr Belk aid University of Tlemcen, Tlemcen, 
      Algeria.
AD  - Laboratory of Naturals Products and Bioactive - Lasnabio, Tlemcen, Algeria.
FAU - Neghra, Abdelhak
AU  - Neghra A
AD  - Laboratory of Therapeutic Chemistry, Annaba, Algeria.
AD  - Department of Pharmacy, Faculty of Medicine, BADJI Mokhtar University of Annaba, 
      Annaba, Algeria.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20210208
PL  - England
TA  - J Biomol Struct Dyn
JT  - Journal of biomolecular structure & dynamics
JID - 8404176
RN  - 0 (Glycoside Hydrolase Inhibitors)
RN  - EC 3.2.1.1 (alpha-Amylases)
RN  - EC 3.2.1.20 (alpha-Glucosidases)
SB  - IM
MH  - *Diabetes Mellitus, Type 2/drug therapy
MH  - *Glycoside Hydrolase Inhibitors/pharmacology/therapeutic use
MH  - Humans
MH  - Molecular Docking Simulation
MH  - alpha-Amylases/metabolism
MH  - alpha-Glucosidases/metabolism
OTO - NOTNLM
OT  - DFT
OT  - flavonoids
OT  - molecular docking
OT  - molecular dynamic
OT  - phenolics acids
OT  - type 2 diabetes
EDAT- 2021/02/09 06:00
MHDA- 2022/08/24 06:00
CRDT- 2021/02/08 08:42
PHST- 2021/02/09 06:00 [pubmed]
PHST- 2022/08/24 06:00 [medline]
PHST- 2021/02/08 08:42 [entrez]
AID - 10.1080/07391102.2021.1882340 [doi]
PST - ppublish
SO  - J Biomol Struct Dyn. 2022 Sep;40(14):6308-6329. doi: 
      10.1080/07391102.2021.1882340. Epub 2021 Feb 8.