Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease by Palla Ramprasad, Arunkumar Babu, Suveena Sukumaran

Subjects: Get full text

Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking by Bijun Cheng, Tianjiao Li

Subjects: Get full text

Computational and in vitro evaluation of sumac-derived ©Rutan compounds towards Sars-CoV-2 Mpro inhibition by Muzaffar Kayumov, Parthiban Marimuthu, Parthiban Marimuthu, Jamoliddin Razzokov, Jamoliddin Razzokov, Jamoliddin Razzokov, Nurkhodja Mukhamedov, Nurkhodja Mukhamedov, Akmal Asrorov, Nodir S. Berdiev, Jamolitdin F. Ziyavitdinov, Ansor Yashinov, Ansor Yashinov, Yuliya Oshchepkova, Shavkat Salikhov, Sharafitdin Mirzaakhmedov

Subjects: Get full text

An in-silico Evaluation of Some Schiff bases for Their Potency Against SARS-CoV-2 Main Protease, PASS Prediction and ADMET Studies by Mohammad Nasir Uddin, Md. Saifur Rahman

Subjects: “…Schiff-base, SARS-CoV-2 Mpro, Molecular Docking, PASS and ADMET Analysis…”
Get full text

Discovery of SARS-CoV-2 main protease covalent inhibitors from a DNA-encoded library selection by Rui Ge, Zuyuan Shen, Jian Yin, Wenhua Chen, Qi Zhang, Yulong An, Dewei Tang, Alexander L. Satz, Wenji Su, Letian Kuai

Subjects: Get full text

Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations by Nguyen Minh Tam, Trung Hai Nguyen, Vu Thi Ngan, Nguyen Thanh Tung, Son Tung Ngo

Subjects: “…SARS-CoV-2 Mpro…”
Get full text

In silico investigation of HCV and RNA synthesis inhibitor antibiotic drugs as potential inhibitors of SARS‑CoV‑2 main protease (Mpro) by Merusomayajula V. Kishore, T. Siva Rao, G. N. D. Kumari

Subjects: “…SARS-CoV-2 (Mpro)…”
Get full text

Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacoki... by Ranjan K. Mohapatra, Kuldeep Dhama, Amr Ahmed El–Arabey, Ashish K. Sarangi, Ruchi Tiwari, Talha Bin Emran, Mohammad Azam, Saud I. Al-Resayes, Mukesh K. Raval, Veronique Seidel, Mohnad Abdalla

Subjects: Get full text

One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach by Youness El Bakri, Malahat Musrat Kurbanova, Sabir Ali Siddique, Sajjad Ahmad, Souraya Goumri-Said

Subjects: Get full text

Computational Insights into Acrylamide Fragment Inhibition of SARS-CoV-2 Main Protease by Ping Chen, Liyuan Wu, Bo Qin, Haodong Yao, Deting Xu, Sheng Cui, Lina Zhao

Subjects: “…SARS-CoV-2 Mpro…”
Get full text

In silico identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines by Yi Kuang, Wenjing Shen, Xiaodong Ma, Ziwei Wang, Rui Xu, Qingqing Rao, Shengxiang Yang

Subjects: Get full text

Investigation of phytochemicals isolated from selected Saudi medicinal plants as natural inhibitors of SARS CoV-2 main protease: In vitro, molecular docking and simulation analysis by Yousef T.M. Alharbi, Wael M. Abdel-Mageed, Omer A. Basudan, Ramzi A. Mothana, Md Tabish Rehman, Ali A. ElGamal, Ali S. Alqahtani, Omer I. Fantoukh, Mohamed F. AlAjmi

Subjects: “…SARS-CoV-2 Mpro…”
Get full text

Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protea... by Mohamed Elagawany, Ayman Abo Elmaaty, Ahmed Mostafa, Noura M. Abo Shama, Eman Y. Santali, Bahaa Elgendy, Ahmed A. Al-Karmalawy

Subjects: Get full text

In silico exploration of Lycoris alkaloids as potential inhibitors of SARS-CoV-2 main protease (Mpro) by Fredrick Mutie Musila, Grace W Gitau, Magrate M. Kaigongi, Dickson B. Kinyanyi, Jeremiah M. Mulu, Joseph M. Nguta

Subjects: Get full text

Isolation and In Silico Prediction of Potential Drug-like Compounds with a New Dimeric Prenylated Quinolone Alkaloid from <i>Zanthoxylum rhetsa</i> (Roxb.) Root Extracts Targeted a... by Fatema Tuz Zohora, A. T. M. Zafrul Azam, Sinthyia Ahmed, Khondaker Miraz Rahman, Mohammad A. Halim, Md. Rafi Anwar, Md. Hossain Sohrab, Fatema Tabassum, Choudhury Mahmood Hasan, Monira Ahsan

Subjects: Get full text