scholarly journals In silico Study of the Interactions between Schiff Base Polyphenols and HPV 16 E6/E6AP/p53 complex

2021 ◽  
pp. 3973-3980
Author(s):  
Jeremiah I. Ogah ◽  
Olatunji M. Kolawole ◽  
Steven O. Oguntoye ◽  
Muhammed Mustapha Suleiman
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
In Silico ◽  
In Silico Analysis ◽  
Docking Study ◽  
Hydrogen Atoms ◽  
Molecular Docking Study ◽  
Hpv 16 ◽  
In Silico Study

The rise in the incidence of cervical cancer globally has accentuate attention to the potential role of polyphenols as anticancer agents. Different studies have demonstrated the role of some polyphenols in altering Human Papillomavirus (HPV) carcinogenesis. Thus, this study was aimed at establishing the potentials of Schiff-based polyphenols from imesatin and satin as anticancer agents through in silico analysis. The polyphenols were synthesized and characterized using elemental analyses, spectroscopic analyses, UV-visible, Infrared, and Nuclear Magnetic Resonance (1H NMR and 13C, NMR). Molecular docking study of the polyphenols was carried out using Auto Dock Vina. The oncogenic E6 protein structure of HPV 16 was obtained from the protein bank (ID: 4XR8). The E6 proteins were prepared using AutoDock tools. Water molecules were removed from the protein molecules while hydrogen atoms were added. Also, the structures of Curcumin and Isomericitrin were obtained from PubChem. Results showed that three different Schiff based polyphenols were obtained from the synthesis; 3-(2’,4’-dimethoxy benzylidene hydrazono) indoline-2-one (DMBH), 3-(2’-hydroxy-4’-methoxy benzylidene hydrazono) indoline-2-one (HMBD), and 3-((4-4’-((2’’, 4’’-dimethoxy benzylidene amino) benzyl)phenyl)imino) indoline-2-one (DMBP). Higher ability of the docked polyphenols to bind to the E6/E6AP/p53 complex when compared to Curcumin was revealed. Also, results showed that the binding energy of Curcumin and Isomericitrin were -7.1kcal/mol and -8.4kcal/mol respectively while that of the polyphenols ranged from -7.4kcal/mol to -7.9kcal/mol. The molecular docking results of the polyphenols used in this study further confirm their potentials as strong anti-cancer agents.

scholarly journals Studi Penambatan Molekul Senyawa Curcuma longa pada Bakteri Resisten Carbapenem Acinetobacter baumanii dengan Metode In Silico

2021 ◽  
Vol 3 (1) ◽  
pp. 124-130
Author(s):  
Nabila Shafa Athharani ◽  
Nugraha Sutadipura ◽  
Yuli Susanti
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Raw Materials ◽  
Curcuma Longa ◽  
Docking Study ◽  
The Body ◽  
Molecular Docking Study ◽  
Acinetobacter Baumanii ◽  
Docking Method

Penemuan berbagai senyawa obat baru dari berbagai proses penelitian yang semakin memperjelas peran penting studi komputasi sebagai dasar awal untuk menemukan sumber bahan baku obat baik dari alam maupun sintetis. Infeksi nosokomial dapat disebabkan oleh bakteri, virus atau patogen lain di rumah sakit, dan ditularkan melalui peralatan di rumah sakit. Salah satu bakteri yang paling sering menyebabkan infeksi adalah Acinetobacter baumanii bakteri tersebut dapat membangun resistensi dalam tubuh. Metode penelitian ini dilakukan secara in silico dengan metode molecular docking dengan melihat penambatan molekul senyawa yang dimilikinya. Hasil penelitian menunjukkan bahwa senyawa yang diuji terhadap target reseptor yaitu Acinetobacter baumanii memiliki kemampuan sebagai antibakteri, terlihat dari ikatan afinitas yang diperoleh dari sekitar -7,7 kkal/mol hingga -8,1 kkal/mol. Kesimpulannya, kunyit dapat digunakan sebagai kandidat untuk mencegah Acinetobacter baumanii menjadi resisten. Molecular Docking Study of Curcuma Longa Compounds on Bacteria Resistant Carbapenem Acinetobacter Baumanii with in Silico MethodThe discovery of various new medicinal compounds from various research processes that further clarify the important role of computational studies as the initial basis for finding sources of medicinal raw materials both from natural and synthetic. Nosocomial infections can be caused by bacteria, viruses or other pathogens in the hospital and transmitted through equipment in the hospital. One of the bacteria that most often causes infection is Acinetobacter baumanii where these bacteria can build up resistance in the body. Method  of  this research is carried out in silico with the molecular docking method by looking at the docking of its compound molecules. The results showed that of the compounds tested against the receptor target, Acinetobacter Baumanii, had the ability as antibacterial, seen from the affinity bonds obtained from around -7.7 kcal/mol to -8.1 kcal/mol.  Conclusion is turmeric can be used as a candidate to prevent Acinetobacter baumanii from becoming resistance.

scholarly journals Mekanisme Katekin Sebagai Obat Antidislipidemia (Uji In Silico)

2018 ◽  
Vol 46 (3) ◽  
pp. 147-154 ◽  
Author(s):  
Rosa Adelina
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Cholesterol Metabolism ◽  
Ldl Receptor ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Hmg Coa Reductase ◽  
Action Mechanisms ◽  
In Silico Study ◽  
Coa Reductase

Indonesia has a large biodiversity that can be used as a medicinal plant, one of that is Gambir. The high content of catechin in gambir has the potential to be an antidyslipidemic drug. The mechanism of catechin as antidyslipidemic drug can be traced using a molecular docking study which is one of the studies of the in silico study model used to filter compounds based on their mechanism of action against target proteins. In this study, the molecular docking of catechin was done using Molecular on Environment Software (MOE) to identify the affinity and interaction with HMG-CoA reductase and LDL enzymes that contribute to fat/cholesterol metabolism. The results of molecular docking showed that catechin interaction against HMG-CoA reductase and LDL receptor enzymes had Gibbs value of -6,5758 kcal/mol and -16,1709 kcal/mol, respectively. Potential catechin action mechanisms as antidyslipidemic use two pathways, inhibition of HMG-CoA reductase enzyme and increased LDL receptor.   Abstrak  Indonesia memiliki kekayaan hayati yang besar dan dapat dimanfaatkan sebagai tanaman obat, salah satunya gambir. Kandungan senyawa katekin yang tinggi dalam gambir berpotensi sebagai antidislipidemia. Mekanisme katekin sebagai antidislipidemia dapat ditelusuri menggunakan studi docking molekuler yang merupakan salah satu studi model studi in silico yang digunakan untuk menapis senyawa berdasarkan mekanisme kerjanya terhadap protein target. Pada penelitian ini senyawa katekin dilakukan docking secara molekuler dengan menggunakan Software Moleculer on Environtment (MOE) dengan tujuan untuk mengetahui daya afinitas dan interaksinya terhadap enzim HMG-CoA reduktase dan reseptor LDL yang berperan terhadap metabolisme kolesterol. Hasil docking molekuler menunjukkan bahwa interaksi katekin terhadap enzim HMG-CoA reduktase dan reseptor LDL memiliki nilai Gibbs  masing-masing sebesar -6,5758 kacl/mol dan -16,1709 kcal/mol. Potensi mekanisme aksi katekin sebagai antidislipidemia menggunakan dua jalur yaitu penghambatan enzim HMG-CoA reduktase dan peningkatan reseptor LDL.  

EVALUATION OF IN-SILICO ANTICANCER POTENTIAL OF PYRETHROIDS: A COMPARATIVE MOLECULAR DOCKING STUDY

2015 ◽  
Author(s):  
Manik Ghosh ◽  
Kamal Kant ◽  
Anoop Kumar ◽  
Padma Behera ◽  
Naresh Rangra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Molecular Docking Study

scholarly journals Design, synthesis, molecular docking, and in vitro α-glucosidase inhibitory activities of novel 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines against yeast and rat α-glucosidase

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Fariba Peytam ◽  
Ghazaleh Takalloobanafshi ◽  
Toktam Saadattalab ◽  
Maryam Norouzbahari ◽  
Zahra Emamgholipour ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Rat Small Intestine ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Mild Conditions ◽  
Glucosidase Inhibitors ◽  
Inhibitory Activities

AbstractIn an attempt to find novel, potent α-glucosidase inhibitors, a library of poly-substituted 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines 3a–ag have been synthesized through heating a mixture of 2-aminobenzimidazoles 1 and α-azidochalcone 2 under the mild conditions. This efficient, facile protocol has been resulted into the desirable compounds with a wide substrate scope in good to excellent yields. Afterwards, their inhibitory activities against yeast α-glucosidase enzyme were investigated. Showing IC50 values ranging from 16.4 ± 0.36 µM to 297.0 ± 1.2 µM confirmed their excellent potency to inhibit α-glucosidase which encouraged us to perform further studies on α-glucosidase enzymes obtained from rat as a mammal source. Among various synthesized 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines, compound 3k exhibited the highest potency against both Saccharomyces cerevisiae α-glucosidase (IC50 = 16.4 ± 0.36 μM) and rat small intestine α-glucosidase (IC50 = 45.0 ± 8.2 μM). Moreover, the role of amine moiety on the observed activity was studied through substituting with chlorine and hydrogen resulted into a considerable deterioration on the inhibitory activity. Kinetic study and molecular docking study have confirmed the in-vitro results.

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