PMID- 35807241
OWN - NLM
STAT- MEDLINE
DCOM- 20220712
LR  - 20230308
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 27
IP  - 13
DP  - 2022 Jun 21
TI  - Computational Study of Asian Propolis Compounds as Potential Anti-Type 2 Diabetes 
      Mellitus Agents by Using Inverse Virtual Screening with the DIA-DB Web Server, 
      Tanimoto Similarity Analysis, and Molecular Dynamic Simulation.
LID - 10.3390/molecules27133972 [doi]
LID - 3972
AB  - Propolis contains a wide range of pharmacological activities because of their 
      various bioactive compounds. The beneficial effect of propolis is interesting for 
      treating type-2 diabetes mellitus (T2DM) owing to dysregulation of multiple 
      metabolic processes. In this study, 275 of 658 Asian propolis compounds were 
      evaluated as potential anti-T2DM agents using the DIA-DB web server towards 18 
      known anti-diabetes protein targets. More than 20% of all compounds could bind to 
      more than five diabetes targets with high binding affinity (<-9.0 kcal/mol). 
      Filtering with physicochemical and pharmacokinetic properties, including ADMET 
      parameters, 12 compounds were identified as potential anti-T2DM with favorable 
      ADMET properties. Six of those compounds, 
      (2R)-7,4'-dihydroxy-5-methoxy-8-methylflavone; (RR)-(+)-3'-senecioylkhellactone; 
      2',4',6'-trihydroxy chalcone; alpinetin; pinobanksin-3-O-butyrate; and 
      pinocembrin-5-methyl ether were first reported as anti-T2DM agents. We identified 
      the significant T2DM targets of Asian propolis, namely retinol-binding protein-4 
      (RBP4) and aldose reductase (AKR1B1) that have important roles in insulin 
      sensitivity and diabetes complication, respectively. Molecular dynamic 
      simulations showed stable interaction of selected propolis compounds in the 
      active site of RBP4 and AKR1B1. These findings suggest that Asian propolis 
      compound may be effective for treatment of T2DM by targeting RBP4 and AKR1B1.
FAU - Syaifie, Putri Hawa
AU  - Syaifie PH
AUID- ORCID: 0000-0001-8566-7960
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
AD  - Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas 
      Indonesia, Depok 16424, Indonesia.
FAU - Harisna, Azza Hanif
AU  - Harisna AH
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
FAU - Nasution, Mochammad Arfin Fardiansyah
AU  - Nasution MAF
AUID- ORCID: 0000-0001-5243-8969
AD  - Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas 
      Indonesia, Depok 16424, Indonesia.
FAU - Arda, Adzani Gaisani
AU  - Arda AG
AUID- ORCID: 0000-0002-2674-6295
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
FAU - Nugroho, Dwi Wahyu
AU  - Nugroho DW
AUID- ORCID: 0000-0002-7020-8582
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
FAU - Jauhar, Muhammad Miftah
AU  - Jauhar MM
AUID- ORCID: 0000-0002-5826-5904
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
FAU - Mardliyati, Etik
AU  - Mardliyati E
AD  - Research Center for Vaccine and Drug, National Research and Innovation Agency 
      (BRIN), Bogor 16911, Indonesia.
FAU - Maulana, Nurwenda Novan
AU  - Maulana NN
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
FAU - Rochman, Nurul Taufiqu
AU  - Rochman NT
AD  - Research Center for Advanced Material, National Research and Innovation Agency 
      (BRIN), South Tangerang 15314, Indonesia.
FAU - Noviyanto, Alfian
AU  - Noviyanto A
AUID- ORCID: 0000-0002-6371-6765
AD  - Nano Center Indonesia, South Tangerang 15314, Indonesia.
AD  - Department of Mechanical Engineering, Faculty of Engineering, Mercu Buana 
      University, Jakarta 11650, Indonesia.
FAU - Banegas-Luna, Antonio J
AU  - Banegas-Luna AJ
AUID- ORCID: 0000-0003-1158-8877
AD  - Structural Bioinformatics and High Performance Computing Research Group 
      (BIO-HPC), Universidad Catolica de Murcia, 30107 Murcia, Spain.
FAU - Perez-Sanchez, Horacio
AU  - Perez-Sanchez H
AUID- ORCID: 0000-0003-4468-7898
AD  - Structural Bioinformatics and High Performance Computing Research Group 
      (BIO-HPC), Universidad Catolica de Murcia, 30107 Murcia, Spain.
LA  - eng
GR  - 20988/PI/18/Fundacion Seneca del Centro de Coordi-nacion de la Investigacion de 
      la Region de Murcia/
GR  - CTQ2017-87974-R/Spanish Ministry of Economy and Competitiveness/
PT  - Journal Article
DEP - 20220621
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
RN  - 0 (RBP4 protein, human)
RN  - 0 (Retinol-Binding Proteins, Plasma)
RN  - 9009-62-5 (Propolis)
RN  - EC 1.1.1.21 (AKR1B1 protein, human)
RN  - EC 1.1.1.21 (Aldehyde Reductase)
SB  - IM
MH  - Aldehyde Reductase
MH  - Asian People
MH  - *Diabetes Mellitus, Type 2/drug therapy
MH  - Humans
MH  - *Insulin Resistance
MH  - Molecular Dynamics Simulation
MH  - *Propolis/chemistry
MH  - Retinol-Binding Proteins, Plasma
PMC - PMC9268573
OTO - NOTNLM
OT  - DIA-DB
OT  - in silico
OT  - molecular dynamic
OT  - propolis
OT  - type-2 diabetes mellitus
OT  - virtual screening
COIS- The authors declare no conflict of interest.
EDAT- 2022/07/10 06:00
MHDA- 2022/07/14 06:00
PMCR- 2022/06/21
CRDT- 2022/07/09 01:18
PHST- 2022/05/14 00:00 [received]
PHST- 2022/06/10 00:00 [revised]
PHST- 2022/06/15 00:00 [accepted]
PHST- 2022/07/09 01:18 [entrez]
PHST- 2022/07/10 06:00 [pubmed]
PHST- 2022/07/14 06:00 [medline]
PHST- 2022/06/21 00:00 [pmc-release]
AID - molecules27133972 [pii]
AID - molecules-27-03972 [pii]
AID - 10.3390/molecules27133972 [doi]
PST - epublish
SO  - Molecules. 2022 Jun 21;27(13):3972. doi: 10.3390/molecules27133972.