PMID- 34656871
OWN - NLM
STAT- MEDLINE
DCOM- 20211104
LR  - 20211104
IS  - 1879-0534 (Electronic)
IS  - 0010-4825 (Linking)
VI  - 138
DP  - 2021 Nov
TI  - Pharmacoinformatics-based phytochemical screening for anticancer impacts of 
      yellow sweet clover, Melilotus officinalis (Linn.) Pall.
PG  - 104921
LID - S0010-4825(21)00715-0 [pii]
LID - 10.1016/j.compbiomed.2021.104921 [doi]
AB  - To date, much attention has been paid to phytochemicals because of their diverse 
      pharmacological effects on a variety of diseases such as cancer. In this regard, 
      computer-aided drug design, as a cost- and time-effective approach, is primarily 
      applied to investigate the drug candidates before their further costly in vitro 
      and in vivo experimental evaluations. Accordingly, different signaling pathways 
      and proteins can be targeted using such strategies. As a key protein for the 
      initiation of eukaryotic DNA replication, mini-chromosome maintenance complex 
      component 7 (MCM7) overexpression is related to the initiation and progression of 
      aggressive malignancies. The current study was conducted to identify new 
      potential natural compounds from the yellow sweet clover, Melilotus officinalis 
      (Linn.) Pall, by examining the potential of 40 isolated phytochemicals against 
      MCM7 protein. A structure-based pharmacophore model to the protein active site 
      cavity was generated and followed by virtual screening and molecular docking. 
      Overall, four compounds were selected for further evaluation based on their 
      binding affinities. Our analyses revealed that two novel compounds, namely 
      rosmarinic acid (PubChem CID:5281792) and melilotigenin (PubChem CID:14059499) 
      might be druggable and offer safe usage in human. The stability of these two 
      protein-ligand complex structures was confirmed through molecular dynamics 
      simulation. The findings of this study reveal the potential of these two 
      phytochemicals to serve as anticancer agents, while further pharmacological 
      experiments are required to confirm their effectiveness against human cancers.
CI  - Copyright (c) 2021 Elsevier Ltd. All rights reserved.
FAU - Parvizpour, Sepideh
AU  - Parvizpour S
AD  - Research Center for Pharmaceutical Nanotechnology, Biomedicine Institute, Tabriz 
      University of Medical Sciences, Tabriz, Iran.
FAU - Masoudi-Sobhanzadeh, Yosef
AU  - Masoudi-Sobhanzadeh Y
AD  - Research Center for Pharmaceutical Nanotechnology, Biomedicine Institute, Tabriz 
      University of Medical Sciences, Tabriz, Iran.
FAU - Pourseif, Mohammad M
AU  - Pourseif MM
AD  - Research Center for Pharmaceutical Nanotechnology, Biomedicine Institute, Tabriz 
      University of Medical Sciences, Tabriz, Iran.
FAU - Barzegari, Abolfazl
AU  - Barzegari A
AD  - Research Center for Pharmaceutical Nanotechnology, Biomedicine Institute, Tabriz 
      University of Medical Sciences, Tabriz, Iran.
FAU - Razmara, Jafar
AU  - Razmara J
AD  - Department of Computer Science, Faculty of Mathematics, Statistics, and Computer 
      Science, University of Tabriz, Tabriz, Iran.
FAU - Omidi, Yadollah
AU  - Omidi Y
AD  - Department of Pharmaceutical Sciences, College of Pharmacy, Nova Southeastern 
      University, Fort Lauderdale, Florida, United States. Electronic address: 
      yomidi@nova.edu.
LA  - eng
PT  - Journal Article
DEP - 20211007
PL  - United States
TA  - Comput Biol Med
JT  - Computers in biology and medicine
JID - 1250250
RN  - 0 (Ligands)
RN  - 0 (Phytochemicals)
SB  - IM
MH  - Humans
MH  - Ligands
MH  - *Melilotus
MH  - Molecular Docking Simulation
MH  - Molecular Dynamics Simulation
MH  - Phytochemicals/pharmacology
OTO - NOTNLM
OT  - ADMET
OT  - Chemotherapy
OT  - MCM7
OT  - MD simulation
OT  - Pharmacokinetics
OT  - Virtual screening
EDAT- 2021/10/18 06:00
MHDA- 2021/11/05 06:00
CRDT- 2021/10/17 20:45
PHST- 2021/07/11 00:00 [received]
PHST- 2021/10/03 00:00 [revised]
PHST- 2021/10/05 00:00 [accepted]
PHST- 2021/10/18 06:00 [pubmed]
PHST- 2021/11/05 06:00 [medline]
PHST- 2021/10/17 20:45 [entrez]
AID - S0010-4825(21)00715-0 [pii]
AID - 10.1016/j.compbiomed.2021.104921 [doi]
PST - ppublish
SO  - Comput Biol Med. 2021 Nov;138:104921. doi: 10.1016/j.compbiomed.2021.104921. Epub 
      2021 Oct 7.