scholarly journals Molekuler Docking tehadap Senyawa Eugenol dan Myricetin pada Tanaman Cengkeh (Syzygium aromaticum) sebagai Penghambat Pertumbuhan SARS-CoV-2

2021 ◽  
Vol 9 (1) ◽  
Author(s):  
Yizreel Y. Gerungan ◽  
Billy J. Kepel ◽  
. Fatimawali ◽  
Aaltje Manampiring ◽  
Fona D. Budiarso ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Growth Inhibitor ◽  
Syzygium Aromaticum ◽  
Amino Acid Residues ◽  
Autodock Vina ◽  
Discovery Studio ◽  
Main Protease ◽  
Almost All ◽  
The Impact

Abstract: Cloves contain many chemical compounds that can be used for health. COVID-19 is a disease that is shaking the world today. Many people feel the impact of this disease. Until now, there is no definite cure and vaccine for the handling of COVID-19.  Objective to determine the interaction between compounds in cloves (eugenol and myricetin) and the main protease COVID-19 (6LU7). This study use a molecular docking, method using 4 main applications: autodock tools, autodock vina, biovia discovery studio and open babel. This study showed that almost all amino acid residues in the eugenol and myricetin compounds worked on the 6LU7 active site. The binding affinity of eugenol compounds in clove plants does not exceed the binding affinity of remdesivir, a drug studied as a drug for handling COVID-19, while the binding affinity of myricetin compounds in cloves plant exceeds the binding affinity of remdesivir. In conclusion, myricetin compounds have better results for use as a growth inhibitor for COVID-19 than eugenol.Key words: Cloves, COVID-19, molecular docking.  Abstrak: Cengkeh memiliki banyak kandungan senyawa kimia yang dapat dimanfaatkan bagi kesehatan. COVID-19 merupakan penyakit yang mengguncang dunia saat ini. Banyak masyarakat yang merasakan dampak dari penyakit ini. Hingga saat ini belum ada obat dan vaksin yang pasti untuk penanganan COVID-19. Penelitian ini bertujuan untuk mengetahui interaksi antara senyawa pada cengkeh (eugenol dan myricetin) dengan main protease COVID-19 (6LU7). Jenis penelitian ini menggunakan metode molekuler docking dengan menggunakan 4 aplikasi utama: autodock tools, autodock vina, biovia discovery studio dan open babel. Hasil penelitian ini menunjukkan bahwa hampir semua residu asam amino pada senyawa eugenol dan myricetin bekerja pada sisi aktif 6LU7. Hasil binding affinity senyawa eugenol pada tumbuhan cengkeh tidak melebihi binding affinity dari remdesivir, obat yang diteliti sebagai obat penanganan COVID-19, sedangkan hasil binding affinity senyawa myricetin pada tumbuhan cengkeh melebihi binding affinity dari remdesivir. Simpulan penelitian ini ialah senyawa myricetin memiliki hasil yang lebih baik untuk digunakan sebagai penghambat pertumbuhan COVID-19 dari pada eugenol.Kata kunci: Cengkeh, COVID-19, molekuler docking.

scholarly journals Molecular Docking Senyawa Gingerol dan Zingiberol pada Tanaman Jahe sebagai Penanganan COVID-19

2021 ◽  
Vol 9 (1) ◽  
Author(s):  
Belinda D. P. M. Ratu ◽  
Widdhi Bodhi ◽  
Fona Budiarso ◽  
Billy J. Kepel ◽  
. Fatimawali ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Amino Acid Residues ◽  
Autodock Vina ◽  
Discovery Studio ◽  
Main Protease ◽  
Docking Method ◽  
Pubmed Database ◽  
Almost All ◽  
The Impact

Abstract: COVID-19 is a new disease. Many people feel the impact of this disease. There is no definite cure for COVID-19, so many people use traditional medicine to ward off COVID-19, including ginger. This study aims to determine whether there is an interaction between compounds in ginger (gingerol and zingiberol) and the COVID-19’s main protease (6LU7). This study uses a molecular docking method using 4 main applications, namely Autodock Tools, Autodock Vina, Biovia Discovery Studio 2020, and Open Babel GUI. The samples used were gingerol and zingiberol compounds in ginger plants downloaded from Pubchem. The data used in this study used Mendeley, Clinical Key, and PubMed database. The study showed that almost all of the amino acid residues in the gingerol compound acted on the 6LU7 active site, whereas the zingiberol did not. The results of the binding affinity of ginger compounds, both gingerol and zingiberol, do not exceed the binding affinity of remdesivir, a drug that is widely researched as a COVID-19 handling drug. In conclusion, gingerol and zingiberol compounds in ginger can’t be considered as COVID-19’s treatment.Keywords: molecular docking, gingerol, zingiberol Abstrak: COVID-19 merupakan sebuah penyakit yang baru. Banyak masyarakat yang merasakan dampak dari penyakit ini. Belum ada pengobatan pasti untuk menyembuhkan COVID-19, sehingga banyak masyarakat yang menggunakan pengobatan tradisional untuk menangkal COVID-19, termasuk jahe. Penelitian ini bertujuan untuk mengetahui apakah ada interaksi antara senyawa pada jahe (gingerol dan zingiberol) dengan main protease COVID-19 (6LU7). Penelitian ini menggunakan metode molecular docking dengan menggunakan 4 aplikasi utama, yaitu Autodock Tools, Autodock Vina, Biovia Discovery Studio 2020, dan Open Babel GUI. Sampel yang digunakan yaitu senyawa gingerol dan zingiberol pada tanaman jahe yang diunduh di Pubchem. Data yang digunakan dalam penelitian ini menggunakan database Mendeley, Clinical Key, dan PubMed. Penelitian menunjukkan bahwa hampir semua residu asam amino pada senyawa gingerol bekerja pada sisi aktif 6LU7, sedangkan tidak demikian pada zingiberol. Hasil binding affinity senyawa jahe, baik gingerol maupun zingiberol tidak  melebihi binding affinity remdesivir, obat yang banyak diteliti sebagai obat penanganan COVID-19. Sebagai simpulan, senyawa gingerol dan zingiberol pada tanaman jahe tidak dapat dipertimbangkan sebagai penanganan COVID-19Kata Kunci: molecular docking, gingerol, zingiberol

scholarly journals Computational analysis of the interaction of limonene with the fat mass and obesity-associated protein

2021 ◽  
Vol 8 (1) ◽  
pp. 154-160
Author(s):  
Muhammad Zeeshan Ahmed ◽  
Shahzeb Hameed ◽  
Mazhar Ali ◽  
Ammad Zaheer
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Fat Mass ◽  
Computational Analysis ◽  
Physical Interaction ◽  
Autodock Vina ◽  
Inhibitory Interaction ◽  
Protein Association ◽  
Discovery Studio ◽  
Bioinformatic Tool

This study aimed to predict the binding affinity, orientation, and physical interaction between limonene and fat mass and obesity-associated protein. The mechanism of limonene and protein association was explored by molecular docking, a bioinformatic tool. The results of association were compared with the reported results of the anti-obesity drug such as orlistat and with the flavonoids. AutoDock Vina tools were used for the molecular docking of limonene with fat mass and obesity-associated protein. PyMol and Discovery Studio Visualizer were used to visualize the results of this docking. The binding affinity of limonene was higher (Least negative G) than the orlistat and flavonoids such as Daidzein, Exemestane, Kaempherol, Letrozole, And Rutin. It is conducted in this study that the Limonene can alleviate obesity by making an interaction with the fat mass and obesity-associated protein. This inhibitory interaction was greater as compared to other reported phytochemicals and drugs.

scholarly journals Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

2020 ◽  
Author(s):  
Sayma Farabi ◽  
Nihar Ranjan Saha ◽  
Noushin Anika Khan ◽  
Md. Hasanuzzaman
Keyword(s):  
Molecular Docking ◽  
Medicinal Plant ◽  
Drug Repurposing ◽  
Effective Vaccine ◽  
Autodock Vina ◽  
Discovery Studio ◽  
Virulent Strains ◽  
Main Protease ◽  
Docking Approach ◽  
Phytochemical Compounds

<div> <sup>Coronaviruses are endemic in humans and infections normally mild, such as the common cold but cross-species transmission has produced some unusually virulent strains which now causing viral pneumonia and in serious cases even acute respiratory distress syndrome and death. SARS-CoV-2 is the most threatening issue which leads the world to an uncertainty alongside thousands of regular death scenes. For this virus, death toll is increasing in. An effective vaccine to cure this virus is not yet available, thus requires concerted efforts at various scales. The viral Main Protease controls Coronavirus replication and is a proven drug discovery target for SARS-CoV-2. Here, comprehensive computational approaches including drug repurposing and molecular docking were employed to predict the efficacy of medicinal plant-based bioactive compounds against SARS-CoV-2 Mpro. Molecular docking was performed using PyRx-autodock vina to analyze the inhibition probability. MPP (6LU7) was docked with 90 phytochemical compounds and docking was analysed by PyRx-autodock vina, Pymol version 1.7.4.5 Edu, and Biovia Discovery Studio 4.5. Furthermore, ADME analysis along with analysis of toxicity was also investigated to check the pharmacokinetics and drug-likeness properties of the antiviral phytochemicals. Remdesivir and lopinavir were used as standards for comparison. Our analyses revealed that the top ten (Azadirachtin, -12.5kcal/mol; Rutin, -9 kcal/mol; Theaflavin, -9 kcal/mol; Astragalin, -8.8 kcal/mol; Isoquercitrin, -8.7 kcal/mol; Hyperoside, -8.6 kcal/mol; Baicalin, -8.4 kcal/mol; Saponin, -8.3 kcal/mol; Sennoside A, -8.3 kcal/mol; Aloin, -8.2 kcal/mol, while Remdesivir and Lopinavir showed -8.2 and -7.9 kcal/mol) hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimization and drug development process to combat COVID-19. <br></sup></div><div><sup><br></sup></div>

scholarly journals Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

2020 ◽  
Author(s):  
Sayma Farabi ◽  
Nihar Ranjan Saha ◽  
Noushin Anika Khan ◽  
Md. Hasanuzzaman
Keyword(s):  
Molecular Docking ◽  
Medicinal Plant ◽  
Drug Repurposing ◽  
Effective Vaccine ◽  
Autodock Vina ◽  
Discovery Studio ◽  
Virulent Strains ◽  
Main Protease ◽  
Docking Approach ◽  
Phytochemical Compounds

<div> <sup>Coronaviruses are endemic in humans and infections normally mild, such as the common cold but cross-species transmission has produced some unusually virulent strains which now causing viral pneumonia and in serious cases even acute respiratory distress syndrome and death. SARS-CoV-2 is the most threatening issue which leads the world to an uncertainty alongside thousands of regular death scenes. For this virus, death toll is increasing in. An effective vaccine to cure this virus is not yet available, thus requires concerted efforts at various scales. The viral Main Protease controls Coronavirus replication and is a proven drug discovery target for SARS-CoV-2. Here, comprehensive computational approaches including drug repurposing and molecular docking were employed to predict the efficacy of medicinal plant-based bioactive compounds against SARS-CoV-2 Mpro. Molecular docking was performed using PyRx-autodock vina to analyze the inhibition probability. MPP (6LU7) was docked with 90 phytochemical compounds and docking was analysed by PyRx-autodock vina, Pymol version 1.7.4.5 Edu, and Biovia Discovery Studio 4.5. Furthermore, ADME analysis along with analysis of toxicity was also investigated to check the pharmacokinetics and drug-likeness properties of the antiviral phytochemicals. Remdesivir and lopinavir were used as standards for comparison. Our analyses revealed that the top ten (Azadirachtin, -12.5kcal/mol; Rutin, -9 kcal/mol; Theaflavin, -9 kcal/mol; Astragalin, -8.8 kcal/mol; Isoquercitrin, -8.7 kcal/mol; Hyperoside, -8.6 kcal/mol; Baicalin, -8.4 kcal/mol; Saponin, -8.3 kcal/mol; Sennoside A, -8.3 kcal/mol; Aloin, -8.2 kcal/mol, while Remdesivir and Lopinavir showed -8.2 and -7.9 kcal/mol) hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimization and drug development process to combat COVID-19. <br></sup></div><div><sup><br></sup></div>

scholarly journals Identification of novel inhibitors of Angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)

2020 ◽  
Author(s):  
Shobha Upreti ◽  
Jyoti Sankar Prusty ◽  
Satish Chandra Pandey ◽  
Awanish Kumar ◽  
Mukesh Samant
Keyword(s):  
Molecular Docking ◽  
Angiotensin Converting Enzyme ◽  
Binding Affinity ◽  
Active Site ◽  
Urtica Dioica ◽  
Receptor Protein ◽  
Amino Acid Residues ◽  
Converting Enzyme ◽  
Angiotensin Converting Enzyme 2 ◽  
Discovery Studio

Abstract The pandemic outbreak of coronavirus (SARS-CoV-2) is rapidly spreading across the globe, so the development of anti-SARS-CoV-2 agents is urgently needed. Angiotensin-converting enzyme 2 (ACE-2), a human receptor that facilitates entry of SARS-CoV-2, serves as a prominent target for drug discovery. In the present study, we have applied the bioinformatics approach for screening of a series of bioactive chemical compounds from Himalayan stinging nettle (Urtica dioica) as potent inhibitors of ACE-2 receptor (PDB ID: 1R4L). The molecular docking was applied to dock a set of representative compounds within the active site region of target receptor protein using 0.8 version of the PyRx virtual screen tool and analyzed by using discovery studio visualizer. Based on the highest binding affinity, 16 compounds were shortlisted as a lead molecule using molecular docking analysis. Among them, β-sitosterol was found with the highest binding affinity -12.2 Kcal/mol and stable interactions with the amino acid residues present on the active site of the ACE-2 receptor. Similarly, Luteoxanthin and Violaxanthin followed by rutin also displayed stronger binding efficiency. We propose these compounds as potential lead candidates for the development of target specific therapeutic drugs against COVID-19.

A New Series Of 1,3-Dimethylxanthine Based Adenosine A2a Receptor Antagonists As A Non-Dopaminergic Treatment Of Parkinson’s Disease

2020 ◽  
Vol 17 ◽  
Author(s):  
Suman Rohilla ◽  
Ranju Bansal ◽  
Puneet Chauhan ◽  
Sonja Kachler ◽  
Karl-Norbert Klotz
Keyword(s):  
Parkinson’S Disease ◽  
Parkinson's Disease ◽  
Molecular Docking ◽  
Binding Affinity ◽  
Docking Studies ◽  
Binding Modes ◽  
Molecular Docking Studies ◽  
In Silico Docking ◽  
Adenosine A2a Receptor Antagonists ◽  
The Impact

Background: Adenosine receptors (AR) have emerged as competent and innovative nondopaminergic targets for the development of potential drug candidates and thus constitute an effective and safer treatment approach for Parkinson’s disease (PD). Xanthine derivatives are considered as potential candidates for the treatment Parkinson’s disease due to their potent A2A AR antagonistic properties. Objective: The objectives of the work are to study the impact of substituting N7-position of 8-m/pchloropropoxyphenylxanthine structure on in vitro binding affinity of compounds with various AR subtypes, in vivo antiparkinsonian activity and binding modes of newly synthesized xanthines with A2A AR in molecular docking studies. Methods: Several new 7-substituted 8-m/p-chloropropoxyphenylxanthine analogues have been prepared. Adenosine receptor binding assays were performed to study the binding interactions with various subtypes and perphenazine induced rat catatonia model was used for antiparkinsonian activity. Molecular docking studies were performed using Schrödinger molecular modeling interface. Results: 8-para-substituted xanthine 9b bearing an N7-propyl substituent displayed the highest affinity towards A2A AR (Ki = 0.75 µM) with moderate selectivity versus other AR subtypes. 7-Propargyl analogue 9d produced significantly longlasting antiparkinsonian effects and also produced potent and selective binding affinity towards A2A AR. In silico docking studies further highlighted the crucial structural components required to develop xanthine derived potential A2A AR ligands as antiparkinsonian agents. Conclusion: A new series of 7-substituted 8-m/p-chloropropoxyphenylxanthines having good affinity for A2A AR and potent antiparkinsonian activity has been developed.

scholarly journals Bioactive Antidiabetic Flavonoids from the Stem Bark of Cordia dichotoma Forst.: Identification, Docking and ADMET Studies

Molbank ◽  
10.3390/m1234 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1234
Author(s):  
Nazim Hussain ◽  
Bibhuti Bhushan Kakoti ◽  
Mithun Rudrapal ◽  
Khomendra Kumar Sarwa ◽  
Ismail Celik ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Mass Spectroscopy ◽  
Column Chromatography ◽  
Stem Bark ◽  
Antidiabetic Activity ◽  
Bark Extract ◽  
Computational Studies ◽  
Autodock Vina ◽  
Online Tool

Cordia dichotoma Forst. (F. Boraginaceae) has been traditionally used for the management of a variety of human ailments. In our earlier work, the antidiabetic activity of methanolic bark extract of C. dichotoma (MECD) has been reported. In this paper, two flavonoid molecules were isolated (by column chromatography) and identified (by IR, NMR and mass spectroscopy/spectrometry) from the MECD with an aim to investigate their antidiabetic effectiveness. Molecular docking and ADMET studies were carried out using AutoDock Vina software and Swiss ADME online tool, respectively. The isolated flavonoids were identified as 3,5,7,3′,4′-tetrahydroxy-4-methoxyflavone-3-O-L-rhamnopyranoside and 5,7,3′-trihydroxy-4-methoxyflavone-7-O-L-rhamnopyranoside (quercitrin). Docking and ADMET studies revealed the promising binding affinity of flavonoid molecules for human lysosomal α-glucosidase and human pancreatic α-amylase with acceptable ADMET properties. Based on computational studies, our study reports the antidiabetic potential of the isolated flavonoids with predictive pharmacokinetics profile.

scholarly journals Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

2020 ◽  
Vol 21 (11) ◽  
pp. 3922 ◽  
Author(s):  
Mohamed Hagar ◽  
Hoda A. Ahmed ◽  
Ghadah Aljohani ◽  
Omaima A. Alhaddad
Keyword(s):  
Dipole Moment ◽  
Molecular Docking ◽  
Dft Calculations ◽  
Binding Affinity ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Hydrophobic Interactions ◽  
Chemical Reactivity ◽  
Main Protease

The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease Mpro, because of its essential role in processing the polyproteins that are translated from the viral RNA. In this study, the bioactivity of some selected heterocyclic drugs named Favipiravir (1), Amodiaquine (2), 2′-Fluoro-2′-deoxycytidine (3), and Ribavirin (4) was evaluated as inhibitors and nucleotide analogues for COVID-19 using computational modeling strategies. The density functional theory (DFT) calculations were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present drugs; additionally, Mulliken atomic charges of the drugs as well as the chemical reactivity descriptors were investigated. The nominated drugs were docked on SARS-CoV-2 main protease (PDB: 6LU7) to evaluate the binding affinity of these drugs. Besides, the computations data of DFT the docking simulation studies was predicted that the Amodiaquine (2) has the least binding energy (−7.77 Kcal/mol) and might serve as a good inhibitor to SARS-CoV-2 comparable with the approved medicines, hydroxychloroquine, and remdesivir which have binding affinity −6.06 and −4.96 Kcal/mol, respectively. The high binding affinity of 2 was attributed to the presence of three hydrogen bonds along with different hydrophobic interactions between the drug and the critical amino acids residues of the receptor. Finally, the estimated molecular electrostatic potential results by DFT were used to illustrate the molecular docking findings. The DFT calculations showed that drug 2 has the highest of lying HOMO, electrophilicity index, basicity, and dipole moment. All these parameters could share with different extent to significantly affect the binding affinity of these drugs with the active protein sites.

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 Syzygium aromaticum Derived Phytochemicals against Infections in Feet Crack Caused by Trichophyton rubrum

2020 ◽  
pp. 113-116
Author(s):  
Debasmita Das ◽  
Sonu Priya Sahu ◽  
Sunanya Das ◽  
G. K. Panigrahi ◽  
Sitaram Swain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Life Cycle ◽  
Interaction Energy ◽  
Dihydrofolate Reductase ◽  
Plant Extract ◽  
Trichophyton Rubrum ◽  
Syzygium Aromaticum ◽  
Discovery Studio ◽  
Docking Method ◽  
Molecular Docking Method

Phytochemicals from Syzygium aromaticum plant extract traditionally used to cure Feet Crack. Molecular docking method applied using “Biovia Discovery Studio”. “High positive values of -CDOCKER energy and -CDOCKER interaction energy” suggested that Myricetin can effectively deactivate the dihydrofolate reductase enzyme thereby interrupting the life cycle of the organism.

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