scholarly journals Molecular docking studies of inhibitory activities of Phytochemicals in Calotropis procera against α-glucosidase hydrolase Sus B.

2021 ◽  
Vol 46 (2) ◽  
Author(s):  
O. O. Adeboye ◽  
S. A. Agboluaje ◽  
O. F. Akinyele
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Screening Tools ◽  
Inhibition Constant ◽  
Calotropis Procera ◽  
Docking Analysis ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Synthetic Drugs ◽  
Inhibitory Activities

The use of synthetic drugs is associated with various side effects and it is important to look for other drugs from medicinal plants. Therefore, this study aimed at assessing the inhibitory activities of Calotropis procera leaf against α-glucosidase hydrolase Sus B and it‟s possible mode of inhibiting this enzyme through molecular docking studies. From the molecular docking analysis, the results shows that out of the thirty six (36) screened phytochemicals, only twenty six (26) fall between the recommended hit value of inhibition constant of (0.1-1.0 µM) where their inhibition constant range from (0.01-0.59 µM) after docking with target receptor α-glucosidase hydrolase SusB (PDB ID: 2ZQ0) using Pyrx-vitual screening tools (Autodock tool, Autodock vina and Open babel).Visualizing was done using Pymol and Biosvia discovery studio(2019). Considering the other analysis done, Drug likeness of Lipinski rule of five, only six(6): Hesperidine (3),Calotroposide (3),Calotropin (3),Ascleposide (4),Proceroside (4) and Voruschairin (3) out of the potent twenty six (26) contravene more than 2 of the Lipinski rules of five, therefore other twenty (20) compounds can be considered for processing into potent drugs.

scholarly journals Bioactive Aporphine Alkaloids from the Roots of Artabotrys spinosus: Cholinesterase Inhibitory Activity and Molecular Docking Studies

2018 ◽  
Vol 13 (10) ◽  
pp. 1934578X1801301
Author(s):  
Jirapast Sichaem ◽  
Santi Tip-pyang ◽  
Kiattisak Lugsanangarm
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Mixed Mode ◽  
Docking Studies ◽  
Experimental Results ◽  
Docking Analysis ◽  
Molecular Docking Studies ◽  
Cholinesterase Inhibitory Activity ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

Six aporphine alkaloids (1–6) were isolated from Artabotrys spinosus roots based on bioassay-guided fraction and chromatographic methods. All isolated alkaloids were evaluated for their cholinesterase (ChEs) inhibitory activities, in which compounds 4 and 6 exhibited the highest activity toward butyrylcholinesterase (BChE) and acetylcholinesterase (AChE), respectively. The Lineweaver-Burk plots suggested that 4 and 6 were mixed mode inhibitors toward BChE and AChE enzymes, respectively. In addition, the experimental results were also confirmed by molecular docking analysis. This information can help in designing a new inhibitor in the class of aporphine alkaloids in against Alzheimer's disease.

Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibitory activities and molecular docking studies of substituted 2-mercapto-4(3H)-quinazolinones

2016 ◽  
Vol 121 ◽  
pp. 410-421 ◽  
Author(s):  
Alaa A.-M. Abdel-Aziz ◽  
Laila A. Abou-Zeid ◽  
Kamal Eldin H. ElTahir ◽  
Rezk R. Ayyad ◽  
Magda A.-A. El-Sayed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities ◽  
Anti Inflammatory ◽  
Cox 1

scholarly journals MOLECULAR DOCKING STUDIES AND BIOACTIVITY OF VARIOUS BENZILIC ACIDS AND ITS ANALOGS

2018 ◽  
Vol 11 (8) ◽  
pp. 463
Author(s):  
Sudha R ◽  
Charles C Kanakam ◽  
Nithya G
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Cell Growth ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Docking Program ◽  
Potential Activity ◽  
Further Development ◽  
Antibacterial And Antioxidant Activity

Objective: Various benzilic acids and its analogs have been synthesized using the protocol, obtain good to exceptional yield and their biological activity, and its docking studies have been discussed.Methods: Molecular docking studies were performed by discovery studio - LibDock docking program. To determine the cytotoxic effects, we used an MTT viability assay.Results: The results showed that cell growth is significantly lower in extract treated cells compared to untreated control. The effect of inhibition of cell growth was shown in different concentration dosages for cytotoxic, antibacterial, and antioxidant activity in vitro.Conclusion: From the antibacterial results prove that the synthesized compounds showed the potential activity. These remarks may give the encouragement of further development of our research in this field. The antioxidant activity was also performed for the compound benzilic acid and its substituted analogs.

Synthesis of azachalcones, their α-amylase, α-glucosidase inhibitory activities, kinetics, and molecular docking studies

2021 ◽  
Vol 106 ◽  
pp. 104489
Author(s):  
Faiza Saleem ◽  
Kanwal ◽  
Khalid Mohammed Khan ◽  
Sridevi Chigurupati ◽  
Mehwish Solangi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities

scholarly journals Cholinesterase Inhibitory Activities of Adamantyl-Based Derivatives and Their Molecular Docking Studies

Molecules ◽  
2017 ◽  
Vol 22 (6) ◽  
pp. 1005 ◽  
Author(s):  
Huey Kwong ◽  
Siau Mah ◽  
Tze Chia ◽  
Ching Quah ◽  
Gin Lim ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities

scholarly journals MOLECULAR DOCKING STUDIES ON SCREENING AND ASSESSMENT OF SELECTED BIOFLAVONOIDS AS POTENTIAL INHIBITORS OF COVID-19 MAIN PROTEASE

2020 ◽  
pp. 174-178
Author(s):  
SHAILENDRA SANJAY SURYAWANSHI ◽  
POOJA BHAVAKANA JAYANNACHE ◽  
RAJKUMAR SANJAY PATIL ◽  
PALLED MS ◽  
ALEGAON SG
Keyword(s):  
Molecular Docking ◽  
Treatment Options ◽  
Docking Studies ◽  
Binding Energies ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Main Protease ◽  
Potential Inhibitors ◽  
Binding Energy Calculations ◽  
Native Ligand

Objectives: The objective of the study was to screen and assess the selected bioactive bioflavonoids in medicinal plants as potential coronaviruses (CoV) main protease (Mpro) inhibitors using molecular docking studies. Methods: We have investigated several bioflavonoids which include apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin. Nelfinavir and lopinavir were used as standard antiviral drugs for comparison. Mpro was docked with selected compounds using PyRx 0.8 and docking was analyzed by PyRx 0.8 and Biovia Discovery Studio 2019. Results: The binding energies obtained from the docking of 6LU7 with native ligand, nelfinavir, lopinavir, apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin were found to be −7.4, −8.3, −8.0, −7.8, −7.3, −7, −7.4, −7.6, −7.8, −6.9, and −9 kcal/mol, respectively. Conclusion: From the binding energy calculations, we can conclude that nelfinavir and lopinavir may represent potential treatment options and apigenin, galangin, glycitein, luteolin, morin, naringin, resveratrol, and rutin found to possess the best inhibitors of CoV disease-19 main protease.

scholarly journals Novel inhibitors designing against the potential drug target of Plasmodium falciparum M17 Leucyl Aminopeptidase - PfM17LAP

2021 ◽  
Author(s):  
Govinda Rao Dabburu ◽  
Manish Kumar ◽  
Naidu Subbarao
Keyword(s):  
Plasmodium Falciparum ◽  
Molecular Docking ◽  
Drug Target ◽  
Docking Studies ◽  
Simulation Studies ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Potential Inhibitors ◽  
Key Words Malaria ◽  
Leucyl Aminopeptidase

Abstract: Malaria is one of the major disease of concern worldwide especially in the African regions. According to the recent WHO reports, African regions share 95% of the total deaths worldwide that occurs due to malaria. Plasmodium falciparum M17 Leucyl Aminopeptidase (PfM17LAP) plays an important role in the regulation of amino acids release and for the survival of the parasite. We performed molecular docking and simulation studies to find the potential inhibitors against PfM17LAP using ChEMBL antimalarial library. Molecular docking studies and post-docking analysis revealed that molecules CHEMBL369831 and CHEMBL176888 showed better binding than the reference molecule BESTATIN. LibDock and X-SCORES of molecules BES, CHEMBL369831 and CHEMBL176888 are 130.071, 230.38, 223.56 and -8.75 Kcal/mol, -10.90 Kcal/mol, -11.05 Kcal/mol respectively. ADMET profiling of the top ten ranked molecules was done by using the Discovery Studio. Molecular dynamic studies revealed that the complex PfM17LAP-CHEMBL369831 is stable throughout the simulation. Finally, we have reported novel inhibitors which possess more binding affinity towards PfM17LAP. Key words: Malaria, M17 Leucyl Aminopeptidase, ADMET, X-SCORE

Cholinesterase Inhibitory Activities of N-Phenylthiazol-2-Amine Derivatives and their Molecular Docking Studies

2015 ◽  
Vol 11 (5) ◽  
pp. 489-496
Author(s):  
Jamshed Iqbal ◽  
Mariya al-Rashida ◽  
Ayesha Babar ◽  
Abdul Hameed ◽  
Muhammad Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Activities
Sign in / Sign up

Export Citation Format

Share Document