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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 4
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Research Articles

Computational identification of natural product leads that inhibit mast cell chymase: an exclusive plausible treatment for Japanese encephalitis

Kamal Kanta Department of Pharmaceutics, National Institute of Pharmaceutical Education and Research (NIPER), Guwahati, Assam, India;b National Centre for Pharmacoengineering, National Institute of Pharmaceutical Education and Research (NIPER), Guwahati, Assam, India
,
Ravi Rawatc Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand, India
,
Vipin Bhatid Department of Pharmacology and Toxicology, National Institute of Pharmaceutical Education and Research (NIPER), Raebareli, Uttar Pradesh, India
,
Shailesh Bhosaled Department of Pharmacology and Toxicology, National Institute of Pharmaceutical Education and Research (NIPER), Raebareli, Uttar Pradesh, India
,
Dalchand Sharmae Regional Centre for Biotechnology, Faridabad, Haryana, India
,
Subham Banerjeea Department of Pharmaceutics, National Institute of Pharmaceutical Education and Research (NIPER), Guwahati, Assam, India;b National Centre for Pharmacoengineering, National Institute of Pharmaceutical Education and Research (NIPER), Guwahati, Assam, IndiaCorrespondence[email protected] [email protected]
&
Anoop Kumard Department of Pharmacology and Toxicology, National Institute of Pharmaceutical Education and Research (NIPER), Raebareli, Uttar Pradesh, IndiaCorrespondence[email protected] [email protected]
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Pages 1203-1212 | Received 31 Dec 2019, Accepted 03 Feb 2020, Published online: 18 Feb 2020

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Muhammad Azeem, Muhammad Hanif, Khalid Mahmood, Farhan Siddique, Heba E. Hashem, Mubashir Aziz, Nabeela Ameer, Usman Abid, Hafsa Latif, Nasreen Ramzan & Ravi Rawat. (2023) Design, synthesis, spectroscopic characterization, in-vitro antibacterial evaluation and in-silico analysis of polycaprolactone containing chitosan-quercetin microspheres. Journal of Biomolecular Structure and Dynamics 41:15, pages 7084-7103.
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Sreenath Dey, Sanket Rathod, Kondba Gumphalwad, Nikhil Yadav, Prafulla Choudhari, Eerappa Rajakumara, Rakesh Dhavale & Deepak Mahuli. (2023) Exploring α, β-unsaturated carbonyl compounds against bacterial efflux pumps via computational approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Adarsh Kumar, Jurica Novak, Ankit Kumar Singh, Harshwardhan Singh, Suresh Thareja, Prateek Pathak, Maria Grishina, Amita Verma & Pradeep Kumar. (2023) Virtual screening, structure based pharmacophore mapping, and molecular simulation studies of pyrido[2,3-d]pyrimidines as selective thymidylate synthase inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Snehal A. Arvindekar, Suraj Mohole, Aishwarya Patil, Pradnya Mane, Aditya Arvindekar, Suraj N. Mali, Bapu Thorat, Ravi Rawat & Shilpa Sharma. (2023) Molecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Raíssa C. Oliveira, Paulo N. Bandeira, Telma L. G. Lemos, Hélcio S. dos Santos, Jackelyne R. Scherf, Janaina E. Rocha, Raimundo L. S. Pereira, Thiago S. Freitas, Priscila R. Freitas, Francisco N. Pereira-Junior, Márcia M. Marinho, Emanuelle M. Marinho, Emmanuel S. Marinho, Carlos E. S. Nogueira, Henrique D. M. Coutinho & Alexandre M. R. Teixeira. (2022) In silico and in vitro evaluation of efflux pumps inhibition of α,β-amyrin. Journal of Biomolecular Structure and Dynamics 40:23, pages 12785-12799.
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Nasimudeen R. Jabir, Md. Tabish Rehman, Khadeejah Alsolami, Shazi Shakil, Torki A. Zughaibi, Raed F. Alserihi, Mohd. Shahnawaz Khan, Mohamed F. AlAjmi & Shams Tabrez. (2021) Concatenation of molecular docking and molecular simulation of BACE-1, γ-secretase targeted ligands: in pursuit of Alzheimer’s treatment. Annals of Medicine 53:1, pages 2332-2344.
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Nilay Kumar Nandi, Rohit Bhatia, Suresh Saini, Ravi Rawat, Shilpa Sharma, Khadga Raj, Naresh Rangra & Bhupinder Kumar. (2023) Design, synthesis, pharmacological and in silico screening of disubstituted-piperazine derivatives as selective and reversible MAO-A inhibitors for treatment of depression. Journal of Molecular Structure 1276, pages 134671.
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Prasanti Sharma, Neelima Sharma, Anoop Kumar, Nagendra Singh Chauhan & Pooja A. Chawla. 2023. Natural Products in Vector-Borne Disease Management. Natural Products in Vector-Borne Disease Management 309 334 .
Samuel C. Ugbaja, Isiaka A. Lawal, Bahijjahtu H. Abubakar, Aganze G. Mushebenge, Monsurat M. Lawal & Hezekiel M. Kumalo. (2022) Allostery Inhibition of BACE1 by Psychotic and Meroterpenoid Drugs in Alzheimer’s Disease Therapy. Molecules 27:14, pages 4372.
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Vasavi Dathar & Vipin Bhati. (2022) Review on molecular docking analysis of herbal compounds and their activity against SARS and JEV using In-silico and In vitro approaches. IP International Journal of Medical Microbiology and Tropical Diseases 8:2, pages 103-114.
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Roshni Mohan Kumar, Ramachandra Anantapur & Anitha Peter. (2021) Unravelling the natural dual-target inhibiting potential of cucurbit bioactive compounds for the management of cucumber mosaic virus (CMV) through computational approaches. Journal of Proteins and Proteomics 12:4, pages 307-324.
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Ravi Rawat, Kamal Kant, Anoop Kumar, Kajal Bhati & Saurabh M. Verma. (2021) HeroMDAnalysis: an automagical tool for GROMACS-based molecular dynamics simulation analysis. Future Medicinal Chemistry 13:5, pages 447-456.
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