• Je něco špatně v tomto záznamu ?

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

S. Akash, A. Hossain, MS. Hossain, MM. Rahman, MZ. Ahmed, N. Ali, M. Valis, K. Kuca, R. Sharma

. 2023 ; 13 (-) : 1157627. [pub] 20230322

Jazyk angličtina Země Švýcarsko

Typ dokumentu časopisecké články, práce podpořená grantem

Perzistentní odkaz   https://www.medvik.cz/link/bmc23010642

BACKGROUND: In the last couple of years, viral infections have been leading the globe, considered one of the most widespread and extremely damaging health problems and one of the leading causes of mortality in the modern period. Although several viral infections are discovered, such as SARS CoV-2, Langya Henipavirus, there have only been a limited number of discoveries of possible antiviral drug, and vaccine that have even received authorization for the protection of human health. Recently, another virial infection is infecting worldwide (Monkeypox, and Smallpox), which concerns pharmacists, biochemists, doctors, and healthcare providers about another epidemic. Also, currently no specific treatment is available against Monkeypox. This research gap encouraged us to develop a new molecule to fight against monkeypox and smallpox disease. So, firstly, fifty different curcumin derivatives were collected from natural sources, which are available in the PubChem database, to determine antiviral capabilities against Monkeypox and Smallpox. MATERIAL AND METHOD: Preliminarily, the molecular docking experiment of fifty different curcumin derivatives were conducted, and the majority of the substances produced the expected binding affinities. Then, twelve curcumin derivatives were picked up for further analysis based on the maximum docking score. After that, the density functional theory (DFT) was used to determine chemical characterizations such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), softness, and hardness, etc. RESULTS: The mentioned derivatives demonstrated docking scores greater than 6.80 kcal/mol, and the most significant binding affinity was at -8.90 kcal/mol, even though 12 molecules had higher binding scores (-8.00 kcal/mol to -8.9 kcal/mol), and better than the standard medications. The molecular dynamic simulation is described by root mean square deviation (RMSD) and root-mean-square fluctuation (RMSF), demonstrating that all the compounds might be stable in the physiological system. CONCLUSION: In conclusion, each derivative of curcumin has outstanding absorption, distribution, metabolism, excretion, and toxicity (ADMET) characteristics. Hence, we recommended the aforementioned curcumin derivatives as potential antiviral agents for the treatment of Monkeypox and Smallpox virus, and more in vivo investigations are warranted to substantiate our findings.

Citace poskytuje Crossref.org

000      
00000naa a2200000 a 4500
001      
bmc23010642
003      
CZ-PrNML
005      
20230801132546.0
007      
ta
008      
230718s2023 sz f 000 0|eng||
009      
AR
024    7_
$a 10.3389/fcimb.2023.1157627 $2 doi
035    __
$a (PubMed)37033493
040    __
$a ABA008 $b cze $d ABA008 $e AACR2
041    0_
$a eng
044    __
$a sz
100    1_
$a Akash, Shopnil $u Department of Pharmacy, Faculty of Allied Health Science, Daffodil International University, Dhaka, Bangladesh
245    10
$a Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach / $c S. Akash, A. Hossain, MS. Hossain, MM. Rahman, MZ. Ahmed, N. Ali, M. Valis, K. Kuca, R. Sharma
520    9_
$a BACKGROUND: In the last couple of years, viral infections have been leading the globe, considered one of the most widespread and extremely damaging health problems and one of the leading causes of mortality in the modern period. Although several viral infections are discovered, such as SARS CoV-2, Langya Henipavirus, there have only been a limited number of discoveries of possible antiviral drug, and vaccine that have even received authorization for the protection of human health. Recently, another virial infection is infecting worldwide (Monkeypox, and Smallpox), which concerns pharmacists, biochemists, doctors, and healthcare providers about another epidemic. Also, currently no specific treatment is available against Monkeypox. This research gap encouraged us to develop a new molecule to fight against monkeypox and smallpox disease. So, firstly, fifty different curcumin derivatives were collected from natural sources, which are available in the PubChem database, to determine antiviral capabilities against Monkeypox and Smallpox. MATERIAL AND METHOD: Preliminarily, the molecular docking experiment of fifty different curcumin derivatives were conducted, and the majority of the substances produced the expected binding affinities. Then, twelve curcumin derivatives were picked up for further analysis based on the maximum docking score. After that, the density functional theory (DFT) was used to determine chemical characterizations such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), softness, and hardness, etc. RESULTS: The mentioned derivatives demonstrated docking scores greater than 6.80 kcal/mol, and the most significant binding affinity was at -8.90 kcal/mol, even though 12 molecules had higher binding scores (-8.00 kcal/mol to -8.9 kcal/mol), and better than the standard medications. The molecular dynamic simulation is described by root mean square deviation (RMSD) and root-mean-square fluctuation (RMSF), demonstrating that all the compounds might be stable in the physiological system. CONCLUSION: In conclusion, each derivative of curcumin has outstanding absorption, distribution, metabolism, excretion, and toxicity (ADMET) characteristics. Hence, we recommended the aforementioned curcumin derivatives as potential antiviral agents for the treatment of Monkeypox and Smallpox virus, and more in vivo investigations are warranted to substantiate our findings.
650    _2
$a lidé $7 D006801
650    12
$a pravé neštovice $x farmakoterapie $7 D012899
650    12
$a virus varioly $7 D012901
650    12
$a kurkumin $x farmakologie $7 D003474
650    _2
$a antivirové látky $x farmakologie $7 D000998
650    12
$a opičí neštovice $7 D045908
650    _2
$a simulace molekulového dockingu $7 D062105
650    12
$a COVID-19 $7 D000086382
650    _2
$a racionální návrh léčiv $7 D015195
650    _2
$a objevování léků $7 D055808
650    _2
$a simulace molekulární dynamiky $7 D056004
655    _2
$a časopisecké články $7 D016428
655    _2
$a práce podpořená grantem $7 D013485
700    1_
$a Hossain, Arafat $u Department of Biochemistry and Molecular Biology, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh
700    1_
$a Hossain, Md Sarowar $u Department of Pharmacy, Faculty of Allied Health Science, Daffodil International University, Dhaka, Bangladesh
700    1_
$a Rahman, Md Mominur $u Department of Pharmacy, Faculty of Allied Health Science, Daffodil International University, Dhaka, Bangladesh
700    1_
$a Ahmed, Mohammad Z $u Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia
700    1_
$a Ali, Nemat $u Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia
700    1_
$a Valis, Martin $u Department of Neurology, Medical Faculty, Charles University and University Hospital in Hradec Králové, Hradec Králové, Czechia
700    1_
$a Kuca, Kamil $u Department of Chemistry, Faculty of Science, University of Hradec Králové, Hradec Králové, Czechia $u Biomedical Research Center, University Hospital Hradec Kralove, Hradec Kralove, Czechia
700    1_
$a Sharma, Rohit $u Department of Rasa Shastra and Bhaishajya Kalpana, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, India
773    0_
$w MED00182987 $t Frontiers in cellular and infection microbiology $x 2235-2988 $g Roč. 13, č. - (2023), s. 1157627
856    41
$u https://pubmed.ncbi.nlm.nih.gov/37033493 $y Pubmed
910    __
$a ABA008 $b sig $c sign $y p $z 0
990    __
$a 20230718 $b ABA008
991    __
$a 20230801132542 $b ABA008
999    __
$a ok $b bmc $g 1963220 $s 1196907
BAS    __
$a 3
BAS    __
$a PreBMC-MEDLINE
BMC    __
$a 2023 $b 13 $c - $d 1157627 $e 20230322 $i 2235-2988 $m Frontiers in cellular and infection microbiology $n Front Cell Infect Microbiol $x MED00182987
LZP    __
$a Pubmed-20230718

Najít záznam

Citační ukazatele

Možnosti archivace