QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CL<sup>pro</sup> Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches.

Jawarkar, R D; Bakal, Ravindrakumar L; Zaki, Magdi E A; Al-Hussain, Sami; Ghosh, Arabinda; Gandhi, Ajaykumar; Mukerjee, Nobendu; Samad, Abdul; Masand, Vijay H; Lewaa, Israa

QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CL^pro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches.

Jawarkar, R D; Bakal, Ravindrakumar L; Zaki, Magdi E A; Al-Hussain, Sami; Ghosh, Arabinda; Gandhi, Ajaykumar; Mukerjee, Nobendu; Samad, Abdul; Masand, Vijay H; Lewaa, Israa.

Afiliación

Jawarkar RD; Department of Medicinal Chemistry, Dr. Rajendra Gode Institute of Pharmacy, University-Mardi Road, Amravati, Maharashtra, 444603, India.
Bakal RL; Department of Medicinal Chemistry, Dr. Rajendra Gode Institute of Pharmacy, University-Mardi Road, Amravati, Maharashtra, 444603, India.
Zaki MEA; Department of Chemistry, Faculty of Science, Al-Imam Mohammad Ibn Saud Islamic university, Riyadh 13318, Saudi Arabia.
Al-Hussain S; Department of Chemistry, Faculty of Science, Al-Imam Mohammad Ibn Saud Islamic university, Riyadh 13318, Saudi Arabia.
Ghosh A; Microbiology Division, Department of Botany, Gauhati University, Guwahati, Assam 781014, India.
Gandhi A; Department of Chemistry, Government College of Arts and Science, Aurangabad, Maharashtra 431 004, India.
Mukerjee N; Department of Microbiology; Ramakrishna Mission Vivekananda Centenary College, Akhil Mukherjee Rd, Chowdhary Para, Rahara, Khardaha, Kolkata, West Bengal 700118, India.
Samad A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tishk International University, Erbil, Kurdistan Region, Iraq.
Masand VH; Department of Chemistry, Vidyabharti Mahavidyalaya, Camp Road, Amravati Maharashtra, India.
Lewaa I; Department of Business Administration, Faculty of Business Administration, Economics & Political Science, The British University in Egypt (BUE), Cairo, Egypt.

Arab J Chem ; 15(1): 103499, 2022 Jan.

Article en En | MEDLINE | ID: mdl-34909066

Palabras clave

3CLpro, 3C like Protease; FDA, Food and Drug Administration; GA-MLR; GA-MLR, Genetic Algorithm Multilinear Regression; HCoV SARS 3CLpro; HCoV-HKU1, Human coronavirus HKU1; HCoV-NL63, Human coronavirus NL63; HCoVs, human coronaviruses; Lead; MD, Molecular Docking; MDS, molecular dynamic simulation; MERS, Middle East Respiratory Syndrome; MMGBSA calculations; MMGBSA, Molecular Mechanics Generalized Born and Surface Area; Molecular docking and MD simulation; OECD, Organization for Economic Corporation and Development; QSAR based virtual screening; QSAR, Quantitative Structure Activity Relationship; RNA, Ribo-nucleic acid; SARS, severe acute respiratory sign; VS, Virtual Screening

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Screening_studies Idioma: En Revista: Arab J Chem Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación:

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