Computational docking studies of Noscapines: A potential bioactive agent

Singh, Prashant; Vishvakarma, Vijay Kumar; Bhaskarn,; Jian, Pan; Yadav, eep; Aslam, Mohd; Yadav, Jaibeer; Yadav, Anita; Kumari, Kamlesh; Patel, Rajan; Ch, Ramesh; ', Ra

doi:10.21767/2393-8862.10002

Cited by 15 publications

(7 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is used to investigate potential molecules against nsp3 of CHIKV. The purpose of this method is used to predict a best pose of molecule and it was selected best ligand conformations based on pose and their binding free energy [37]. The designed library of 200 molecules and screened top five molecules from RASPD were screened against nsP3 of CHIKV using iGEMDOCK software [38].…”

Section: Virtual Screeningmentioning

confidence: 99%

In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation

Kumar

Meena

Kumari

et al. 2020

Heliyon

Self Cite

View full text Add to dashboard Cite

Literature reported that nsp3 of CHIKV is an important target for the designing of drug as it involves in the replication, survival etc. Herein, about eighteen million molecules available in the ZINC database are filtered against nsp3 using RASPD. Top five hit drug molecules were then taken from the total screened molecules (6988) from ZINC database. Then, a one pot-three components reaction is designed to get the pyrazolophthalazine and its formation was studied using DFT method. Authors created a library of 200 compounds using the product obtained in the reaction and filtered against nsp3 of CHIKV based on docking using iGEMDOCK, a computational tool. Authors have studied the best molecules after applying the the Lipinski's rule of five and bioactive score. Further, the authors took the best compound i.e. CMPD178 and performed the MD simulations and tdMD simulations with nsp3 protease using AMBER18. MD trajectories were studied to collect the information about the nsp3 of CHIKV with and without screened compound and then, MM-GBSA calculations were performed to calculate change in binding free energies for the formation of complex. The aim of the work is to find the potential candidate as promising inhibitor against nsp3 of CHIKV.

show abstract

Section: Virtual Screeningmentioning

confidence: 99%

In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation

Kumar

Meena

Kumari

et al. 2020

Heliyon

Self Cite

View full text Add to dashboard Cite

show abstract

“…Authors examined this interaction by using computational tool, iGEMDOCK via drug screening. [43][44][45][46][47] Herein, the molecule finds the best site in the receptor and binds having lowest energy for the formation of complex. The purpose of this work is to stabilize the most important hormone i.e.…”

Section: Resultsmentioning

confidence: 99%

A Theoretical Model to Study the Interaction Between Boronic Acids and Insulin

Kumar¹,

Kumari²,

Singh

2020

Preprint

Self Cite

View full text Add to dashboard Cite

Boronic acids are widely used in various applications in view of their ability to recognize and bind at specific sites of the biological molecules to mimic several processes. Therefore, this has attracted the researchers, academician and medical expertise to explore them. In the present work, the authors have designed a theoretical approach to study the interaction of boronic acid with insulin using computational tools. A library of boronic acids (114 compounds) are designed, optimized and interacted with insulin using computational tools i.e. iGEMDOCK. Further, their different biological activities and toxicity are determined. Results indicates the promising potential of the boronic acids on interaction with the insulin. Amongst, 114 molecules of boronic acids, 3-Benzyloxyphenylboronic acid (71) showed the best interaction with amino-acids of insulin and significant interaction was shown with the Glu21 and His5 residues. Further, these results were compared with the stabilizing agents and found to be more potent.

show abstract

“…The total binding energy of noscapine with the amino acid of the active cavity is measured in terms of hydrogen bonding energy, van der Waals energy and electrostatic interaction energy. (Chakravarty, Singh, & Kumari, 2016;Kumar, Singh, Chandra, Kumari, & Kumar, 2017;Singh, Kumari, Awasthi, & Chandra, 2016;Singh, Kumari, & Chandra, 2016a, 2016bSingh et al, 2017;V. K. Vishvakarma et al, 2015;V.…”

Section: Molecular Dockingmentioning

confidence: 99%

“…(Kumar et al, 2019a) It has an antitussive and anti-cancerous property and non-addictive, which makes it different from the other opioid products. (Alijanvand et al, 2020;Altinoz et al, 2019;Chandra et al, 2012;Kumar et al, 2019b;Singh et al, 2019;Singh et al, 2017;V. K. Vishvakarma, Kumari, & Singh, 2020) There is too much clinical utility of the opium-derived drugs that's why many researchers focused on it.…”

Section: Introductionmentioning

confidence: 99%

Inhibition of Protease of Novel Corona Virus by Designed Noscapines: Molecular Docking and ADMET Studies

Vishvakarma¹,

Kumari²,

Singh

2020

Preprint

Self Cite

View full text Add to dashboard Cite

<p>Nowadays, many people were dying due to infectious coronavirus diseases (COVID-19). It belongs to the betacoronavirus family and also known as SARS-CoV-2. However, COVID-19 is a new form that has some basic difference in the genome which makes it more lethal and infectious. In transmitted in human in late December 2019 and it infected about 20 million till date. Its genome is composed of positive-sense single-stranded RNA, which encodes for the poly-protein. This poly-protein further cleaved into various components of the virus to make the numerous copy of the virus. There are many more similarities in their genome among the SARS-CoV-2, SARS-CoV, MERS-CoV. However, protease proteins are responsible for the cleavage and hence, COVID-19 main protease is a prime therapeutic target. To date, no medicine/ vaccine can fully cure their infection. To inhibit the activity of protease of COVID-19, molecular docking and ADMET studies of 116 noscapine derivatives were performed and the result was compared with 14 reputed antiviral drugs including chloroquine and hydroxychloroquine. The molecular docking result indicates a better binding in comparison of 14 reputed drugs. Further, the top six noscapines was taken into consideration for the pose analysis and ADMET studies. Finally, the top six noscapine was refined by ADMET properties to get the most potent one.</p>

show abstract

Computational docking studies of Noscapines: A potential bioactive agent

Cited by 15 publications

References 0 publications

In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation

In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation

A Theoretical Model to Study the Interaction Between Boronic Acids and Insulin

Inhibition of Protease of Novel Corona Virus by Designed Noscapines: Molecular Docking and ADMET Studies

Contact Info

Product

Resources

About