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 Comparative Docking Analysis of Rational Drugs Against COVID-19 Main Protease

2020 ◽  
Author(s):  
LALIT SAMANT ◽  
Vyomesh Javle
Keyword(s):  
Molecular Docking ◽  
Treatment Options ◽  
Docking Study ◽  
Binding Energies ◽  
Molecular Docking Study ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Main Protease ◽  
Medicinal Use ◽  
Lamarckian Genetic Algorithm

COVID-19, a new strain of coronavirus (CoV), was identified in Wuhan, China, in 2019. No specific therapies are available, and investigations regarding COVID-19 treatment are lacking. Crystallised COVID-19 main protease (Mpro), which is a potential drug target. The present study aimed to assess drugs found in literature as potential COVID-19 Mpro inhibitors, using a molecular docking study. Molecular docking was performed using Autodock 4.2, with the Lamarckian Genetic Algorithm, to analyse the probability of docking. The docking was cross-validated using Swiss Dock. COVID-19 Mpro was docked with several compounds, and docking was analysed by Biovia Discovery Studio 2020. Quinine and hydroxychloroquine were used as standards for comparison. The binding energies obtained from the docking of 6LU7, 2GTB with screened drugs viz., Quinine, Artesunate, Clotrimazol, Artemether, Quercetin, Mefloquine, ciprofloxacin, clindamycin, cipargamin, SJ-733 were in between -7.0 to -9.6 kcal/mol. On consideration of similar binding energy obtained from Autodock vina and SWISSDock and interaction residue pattern specifically (GLU 166,CYS 145, CYS44 and MET 49 residue) for SJ-733 & JPC-3210 may represent potential treatment options, and appeared to have the best potential to act as COVID-19 Mpro inhibitors. However, further research is necessary to investigate their potential medicinal use against CoV.

scholarly journals Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study

2020 ◽  
Author(s):  
Siti Khaerunnisa ◽  
Hendra Kurniawan ◽  
Rizki Awaluddin ◽  
Suhartati Suhartati ◽  
Soetjipto Soetjipto
Keyword(s):  
Molecular Docking ◽  
Treatment Options ◽  
Docking Study ◽  
Binding Energies ◽  
Molecular Docking Study ◽  
Epicatechin Gallate ◽  
Discovery Studio ◽  
Main Protease ◽  
Lamarckian Genetic Algorithm ◽  
Autodock 4.2

COVID-19, a new strain of coronavirus (CoV), was identified in Wuhan, China, in 2019. No specific therapies are available and investigations regarding COVID-19 treatment are lacking. Liu et al. (2020) successfully crystallised the COVID-19 main protease (Mpro), which is a potential drug target. The present study aimed to assess bioactive compounds found in medicinal plants as potential COVID-19 Mpro inhibitors, using a molecular docking study. Molecular docking was performed using Autodock 4.2, with the Lamarckian Genetic Algorithm, to analyse the probability of docking. COVID-19 Mpro was docked with several compounds, and docking was analysed by Autodock 4.2, Pymol version 1.7.4.5 Edu, and Biovia Discovery Studio 4.5. Nelfinavir and lopinavir were used as standards for comparison. The binding energies obtained from the docking of 6LU7 with native ligand, nelfinavir, lopinavir, kaempferol, quercetin, luteolin-7-glucoside, demethoxycurcumin, naringenin, apigenin-7-glucoside, oleuropein, curcumin, catechin, epicatechin-gallate, zingerol, gingerol, and allicin were -8.37, -10.72, -9.41, -8.58, -8.47, -8.17, -7.99, -7.89, -7.83, -7.31, -7.05, -7.24, -6.67, -5.40, -5.38, and -4.03 kcal/mol, respectively. Therefore, nelfinavir and lopinavir may represent potential treatment options, and kaempferol, quercetin, luteolin-7-glucoside, demethoxycurcumin, naringenin, apigenin-7-glucoside, oleuropein, curcumin, catechin, and epicatechin-gallate appeared to have the best potential to act as COVID-19 Mpro inhibitors. However, further research is necessary to investigate their potential medicinal use.

scholarly journals Comparative Docking Analysis of Rational Drugs Against COVID-19 Main Protease

2020 ◽  
Author(s):  
LALIT SAMANT ◽  
Vyomesh Javle
Keyword(s):  
Molecular Docking ◽  
Treatment Options ◽  
Docking Study ◽  
Binding Energies ◽  
Molecular Docking Study ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Main Protease ◽  
Medicinal Use ◽  
Lamarckian Genetic Algorithm

COVID-19, a new strain of coronavirus (CoV), was identified in Wuhan, China, in 2019. No specific therapies are available, and investigations regarding COVID-19 treatment are lacking. Crystallised COVID-19 main protease (Mpro), which is a potential drug target. The present study aimed to assess drugs found in literature as potential COVID-19 Mpro inhibitors, using a molecular docking study. Molecular docking was performed using Autodock 4.2, with the Lamarckian Genetic Algorithm, to analyse the probability of docking. The docking was cross-validated using Swiss Dock. COVID-19 Mpro was docked with several compounds, and docking was analysed by Biovia Discovery Studio 2020. Quinine and hydroxychloroquine were used as standards for comparison. The binding energies obtained from the docking of 6LU7, 2GTB with screened drugs viz., Quinine, Artesunate, Clotrimazol, Artemether, Quercetin, Mefloquine, ciprofloxacin, clindamycin, cipargamin, SJ-733 were in between -7.0 to -9.6 kcal/mol. On consideration of similar binding energy obtained from Autodock vina and SWISSDock and interaction residue pattern specifically (GLU 166,CYS 145, CYS44 and MET 49 residue) for SJ-733 & JPC-3210 may represent potential treatment options, and appeared to have the best potential to act as COVID-19 Mpro inhibitors. However, further research is necessary to investigate their potential medicinal use against CoV.

scholarly journals Design and synthesis of novel heterocyclic compounds as a PPAR-γ agonist

2020 ◽  
Vol 11 (2) ◽  
pp. 2063-2069
Author(s):  
Zambare Y. B. ◽  
Bhole R. P. ◽  
Chitlange S. S.
Keyword(s):  
Diabetes Mellitus ◽  
Molecular Docking ◽  
Docking Studies ◽  
Binding Energies ◽  
Oral Glucose ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Ppar Γ

The multifarious metabolic syndrome, diabetes mellitus (DM), is a diseaseof concern all over the world and is approximate to affect 400 million individuals by the 2020. Several classes of drugs at the moment are available to lessen hyperglycemia in diabetes mellitus especially in Type-II. These drugs mostly have dangerous side effects and thus incisive for a new class of compounds is necessary to conquer this inconvenience. A series of 6 novel 5-nitrobenzofuran-2yl-carbamides derivatives were synthesized and molecular docking studies were performed on PPAR-γ target using (PDB code-4rfm).The preparation of5-nitro-1-benzofuran-2-carbohydrazide(4) on action with acetic acid, 1, 4-diaxone and sodium nitrite resulted in 5-nitro-1-benzofuran-2-carbonyl azide (5).The related compound (5) on action with substituted aromatic substituted amines undergoes Curtis type of rearrangement to give 5-nitro-N-(sub. carbamoyl)-1-benzofuran-2-carboxamide.The characterization and identification of prepared compounds were identified on the basis of NMR, IR, Mass and elemental analysis. Docking study of targeted compounds were done using software Autodock Tools 1.5.6 and visualisation done by Discovery Studio 3.5 software (Accelrys Inc. San Diego, CA USA). Molecular docking studies, the binding energies are determined to be in the range of –5.90 to –9.80 kcal/mol, with peroxisome proliferator activated receptor γ (PPAR-γ) receptors (PDB ID: 4RFM). The prepared compounds have been studied for their oral glucose tolerance test to distinguish the effect on plasma glucose level.

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.

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