Computational Assessment of Clinical Drugs against SARS-CoV-2: Foreseeing Molecular Mechanisms and Potent Mpro Inhibitors.

Autor: Panda SK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Ganjam, Odisha, 760010, India., Pani P; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Ganjam, Odisha, 760010, India.; Department of Biological Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Ganjam, Odisha, 760010, India., Sen Gupta PS; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Ganjam, Odisha, 760010, India.; School of Biosciences and Bioengineering, D Y Patil International University (DYPIU), Akurdi, Pune, Maharashtra, 411044, India., Mahanandia N; Division of Agricultural Bioinformatics, ICAR-Indian Agricultural Statistics Research Institute, Pusa, New Delhi, 110012, India., Kumar Rana M; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Ganjam, Odisha, 760010, India.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Oct 29, pp. e202400814. Date of Electronic Publication: 2024 Oct 29.

Editorial: Design and development of new therapeutics against infectious diseases using computational and experimental approaches.

Autor: Brogi S; Department of Pharmacy, University of Pisa, Pisa, Italy., Sen Gupta PS; School of Biosciences and Bioengineering, D. Y. Patil International University (DYPIU), Pune, Maharashtra, India., Mishra YK; Smart Materials, NanoSYD, Mads Clausen Institute, University of Southern Denmark, Sønderborg, Denmark.

Publikováno v: Frontiers in cellular and infection microbiology [Front Cell Infect Microbiol] 2024 Jul 05; Vol. 14, pp. 1453729. Date of Electronic Publication: 2024 Jul 05 (Print Publication: 2024).

In silico evaluation of S -adenosyl-L-homocysteine analogs as inhibitors of nsp14-viral cap N7 methyltranferase and PLpro of SARS-CoV-2: synthesis, molecular docking, physicochemical data, ADMET and molecular dynamics simulations studies.

Autor: Srivastava R; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha, India.; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad, India., Panda SK; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha, India., Sen Gupta PS; School of Biosciences and Bioengineering, D Y Patil International University, Akurdi, India., Chaudhary A; Department of Applied Chemistry, Delhi Technological University, Delhi, India., Naaz F; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad, India., Yadav AK; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad, India., Ram NK; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad, India., Rana MK; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha, India., Singh RK; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad, India., Srivastava R; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad, India.; Department of Applied Chemistry, Delhi Technological University, Delhi, India.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Dec 26, pp. 1-18. Date of Electronic Publication: 2023 Dec 26.

Exploring antiviral potency of N-1 substituted pyrimidines against HIV-1 and other DNA/RNA viruses: Design, synthesis, characterization, ADMET analysis, docking, molecular dynamics and biological activity.

Autor: Srivastava R; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad 211002, India; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha 760010, India., Gupta SK; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad 211002, India., Naaz F; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad 211002, India., Sen Gupta PS; School of Biosciences and Bioengineering, D Y Patil International University, Akurdi, Pune, India., Yadav M; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad 211002, India., Singh VK; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad 211002, India., Panda SK; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha 760010, India., Biswal S; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha 760010, India., Rana MK; Department of Chemical Sciences, Indian Institute of Science Education and Research Berhampur, Odisha 760010, India., Gupta SK; National Institute of Immunology, Aruna Asaf Ali Marg, New Delhi, India., Schols D; Rega Institute for Medical Research, KU Leuven, Leuven, Belgium., Singh RK; Bioorganic Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad 211002, India. Electronic address: rksinghsrk@gmail.com.

Publikováno v: Computational biology and chemistry [Comput Biol Chem] 2023 Oct; Vol. 106, pp. 107910. Date of Electronic Publication: 2023 Jun 27.

Identification and Investigation of a Cryptic Binding Pocket of the P37 Envelope Protein of Monkeypox Virus by Molecular Dynamics Simulations.

Autor: Sen Gupta PS; School of Biosciences and Bioengineering, D Y Patil International University (DYPIU), Akurdi, Pune 411044, Maharashtra, India., Panda SK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Odisha 760010, India., Nayak AK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Odisha 760010, India., Rana MK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Berhampur, Odisha 760010, India.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2023 Apr 06; Vol. 14 (13), pp. 3230-3235. Date of Electronic Publication: 2023 Mar 27.