Article
Medicine, Research & Experimental
Mahmudul Hasan, Md Sorwer Alam Parvez, Kazi Faizul Azim, Md Abdus Shukur Imran, Topu Raihan, Airin Gulshan, Samuel Muhit, Rubaiat Nazneen Akhand, Syed Sayeem Uddin Ahmed, Md Bashir Uddin
Summary: Drug repurposing and molecular docking were used to screen approved MPP inhibitors and their derivatives for potential COVID-19 treatment. Paritaprevir and its analog showed better binding affinity compared to other MPP inhibitors, indicating their potential effectiveness against SARS-CoV-2. The study also identified key surface hotspots in the MPP of the virus.
BIOMEDICINE & PHARMACOTHERAPY
(2021)
Article
Biochemistry & Molecular Biology
Diego Fiorucci, Eva Milletti, Francesco Orofino, Antonella Brizzi, Claudia Mugnaini, Federico Corelli
Summary: This study utilized computational virtual screening to repurpose commercial drugs from the DrugBank database as potential inhibitors of the SARS-CoV-2 main protease. Five interesting drugs were identified, including Ritonavir, which has been used in clinical trials, and Nelfinavir, which showed anti-SARS-CoV-2 activity. These drugs could be evaluated experimentally for potential COVID-19 treatment.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
J. Abhithaj, Dileep Francis, C. S. Sharanya, K. G. Arun, C. Sadasivan, E. Jayadevi Variyar
Summary: This study screened the DrugBank database to identify approved or experimental phase drugs that can be repurposed against the main protease of SARS-CoV-2. Several potential candidates were identified, including the approved drugs Cobicistat, Larotrectinib, and Simeprevir. Molecular docking and dynamics simulations confirmed the effectiveness of Simeprevir in inhibiting SARS-CoV-2.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Review
Chemistry, Medicinal
Guillem Macip, Pol Garcia-Segura, Julia Mestres-Truyol, Bryan Saldivar-Espinoza, Maria Jose Ojeda-Montes, Aleix Gimeno, Adria Cereto-Massague, Santiago Garcia-Vallve, Gerard Pujadas
Summary: This review critically evaluates 61 peer-reviewed manuscripts that use a docking step in virtual screening to predict SARS-CoV-2 M-pro inhibitors. The study finds that most manuscripts do not validate their methodology or results, and the docking scores do not effectively predict the potency of M-pro inhibitors or differentiate between active and inactive compounds. The correlation between pIC(50) and docking scores is not strong, indicating limitations in using docking scores as a cutoff value for selecting new M-pro inhibitors or predicting relative bioactivity.
MEDICINAL RESEARCH REVIEWS
(2022)
Article
Biochemistry & Molecular Biology
Afnan Hassan, Reem K. Arafa
Summary: The COVID-19 pandemic has taken the world by surprise, with a large number of cases and deaths calling for a cure. This study designed a pharmacophore model for targeting the SARS-CoV-2 main protease, followed by virtual screening and pharmacokinetic/toxicity prediction studies. The results identified new hits for SARS-CoV-2 M-Pro inhibition as potential leads for developing promising drug candidates.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Mona Mosayebnia, Atefeh Hajiagha Bozorgi, Maliheh Rezaeianpour, Farzad Kobarfard
Summary: The outbreak of COVID-19 caused global concern, with no effective vaccine or treatment approved yet. Social distancing and precautionary protocols remain crucial in preventing transmission. Research identified potential drugs like tegobuvir and tipranavir to combat SARS-CoV-2.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Archisha Prakash, Subhomoi Borkotoky, Vikash Kumar Dubey
Summary: Before the rise of SARS-CoV-2, the emergence of other coronaviruses has alerted researchers to the possibility of future novel pathogens. In this study, the researchers focused on identifying inhibitors that target the main protease of coronaviruses, which plays a critical role in their life cycle. Using computational methods, they screened FDA-approved drugs and found three potential inhibitors that can target both the monomeric and dimeric sites of the main protease. These compounds show stable behavior in simulations and have equal binding capacity for both targeted sites, suggesting their potential as inhibitors against SARS-CoV-2 main protease.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Shama Khan, Zeynab Fakhar, Afzal Hussain, Aijaz Ahmad, Deeba Shamim Jairajpuri, Mohamed F. Alajmi, Md. Imtaiyaz Hassan
Summary: To address the lack of effective drugs or vaccines for COVID-19, researchers used molecular modeling methods to discover potential inhibitors of the SARS-CoV-2 M-pro enzyme. Through simulation studies, they identified five potential inhibitors, one of which showed high affinity and stability in binding to the M-pro. These compounds could be promising candidates for COVID-19 therapy, but further experimental and clinical validation is needed.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Anand Kumar Pandey, Shalja Verma
Summary: The main protease (M-pro) of SARS-CoV-2 plays a crucial role in viral replication, and natural antioxidants have been found to inhibit its activity, making them potential drug candidates for Covid-19 treatment.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Pharmacology & Pharmacy
Luca Pinzi, Annachiara Tinivella, Fabiana Caporuscio, Giulio Rastelli
Summary: This study identified 22 potential inhibitors of the main protease (M-pro) of SARS-CoV-2 through computational drug repurposing, some of which have entered clinical trials for COVID-19 treatment with beneficial polypharmacological effects. The repurposed compounds may show increased antiviral activity or help alleviate symptoms in COVID-19 patients.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Mahmoud A. A. Ibrahim, Alaa H. M. Abdelrahman, Mohamed-Elamir F. Hegazy
Summary: The DrugBank database was explored to identify potential drugs targeting the SARS-CoV-2 main protease, with DB02388 and Cobicistat showing high binding affinities and stability. Compared to Darunavir, DB02388 and Cobicistat demonstrated better potential as anti-COVID-19 drugs for clinical trials.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Pharmacology & Pharmacy
Xinbo Yang, Xianrong Xing, Yirui Liu, Yuanjie Zheng
Summary: This study proposes a virtual drug screening method based on the M-pro structure to identify potential therapeutic drugs for COVID-19. Five compounds were found to have potential inhibitory effects on the SARS-CoV-2 M-pro, and further experimental verification was carried out.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Hai Ping Shao, Tian Hua Wang, Hong Lin Zhai, Ke Xin Bi, Bing Qiang Zhao
Summary: In this study, the interaction mechanisms of two representative peptide inhibitors (11a and PF-07321332) with SARS-CoV-2 main protease (Mpro) were investigated for the first time using molecular dynamics simulation. Fragment-based drug design method was then employed to select fragments from existing SARS-CoV and SARS-CoV-2 inhibitors to replace the original P2 and P3 fragments, resulting in new molecules. Molecular docking, molecular dynamics simulation, and ADMET properties prediction confirmed the excellent activity and physicochemical properties of two molecules (O-74 and N-98), suggesting their potential as new inhibitors for SARS-CoV-2 main protease.
CHEMICO-BIOLOGICAL INTERACTIONS
(2023)
Article
Biochemistry & Molecular Biology
Seri Jo, Luca Signorile, Suwon Kim, Mi-Sun Kim, Oscar Huertas, Raul Insa, Nuria Reig, Dong Hae Shin
Summary: In this study, researchers identified three compounds through drug repurposing that showed strong inhibitory activity against the main protease of the novel coronavirus. One of these compounds demonstrated potential antiviral activity.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Sakshi Piplani, Puneet Singh, Nikolai Petrovsky, David A. Winkler
Summary: The urgent need for drugs to treat COVID-19 has led to a search for existing drugs and natural compounds that can be repurposed quickly. Researchers have developed a fast and robust computational process to screen large libraries of compounds, identifying potential inhibitors of the main protease of SARS-CoV-2. The top candidate compounds show promising activity against COVID-19 and provide leads for further experimental validation.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2022)
Article
Biochemistry & Molecular Biology
J. Abhithaj, K. G. Arun, C. S. Sharanya, M. Haridas, E. Jayadevi Variyar
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION
(2019)
Article
Biochemistry & Molecular Biology
K. G. Arun, C. S. Sharanya, J. Abhithaj, C. Sadasivan
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION
(2020)
Article
Biochemistry & Molecular Biology
J. Abhithaj, Dileep Francis, C. S. Sharanya, K. G. Arun, C. Sadasivan, E. Jayadevi Variyar
Summary: This study screened the DrugBank database to identify approved or experimental phase drugs that can be repurposed against the main protease of SARS-CoV-2. Several potential candidates were identified, including the approved drugs Cobicistat, Larotrectinib, and Simeprevir. Molecular docking and dynamics simulations confirmed the effectiveness of Simeprevir in inhibiting SARS-CoV-2.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
C. S. Sharanya, K. G. Arun, A. Sabu, M. Haridas
PROSTAGLANDINS & OTHER LIPID MEDIATORS
(2020)
Article
Biochemistry & Molecular Biology
J. Abhithaj, C. S. Sharanya, K. G. Arun, E. Jayadevi Variyar, C. Sadasivan
Summary: This study evaluates the serine protease inhibitory potential of two phytochemicals, liquiritin and terpinen-4-ol, found in Glycyrrhiza glabra L. The compounds showed significant binding affinity towards trypsin, as confirmed by in silico studies and in vitro enzyme inhibition assays. Docking and binding energy calculations explained the uncompetitive mode of inhibition.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Multidisciplinary Sciences
C. S. Sharanya, J. Abhithaj, K. G. Arun, Koti Reddy Eeda, Vignesh Bhat, E. J. Variyar, A. Sabu, M. Haridas
Summary: The study focused on designing methyl gallate derivatives and evaluating their anti-inflammatory effects through in silico, in vitro, and in vivo methods. One of the derivatives, MGSD 1, demonstrated anti-inflammatory activity in a rheumatoid arthritis animal model. The synthesized derivatives inhibited LOX enzyme and showed potential in reducing arthritis progression.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Medicinal
Bhushanarao Dogga, Eeda Koti Reddy, C. S. Sharanya, J. Abhithaj, K. G. Arun, C. S. Ananda Kumar, K. S. Rangappa
Summary: A series of synthesized Tacrine-2-amide derivatives showed good acetylcholinesterase inhibition activity, with 7b, 8a, and 8c exhibiting the highest potency. Insilico study revealed that these compounds can bind strongly in the catalytic and peripheral active sites of the enzyme.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY REPORTS
(2022)
Article
Pharmacology & Pharmacy
M. Haridas, Vijith Sasidhar, Prajeesh Nath, J. Abhithaj, A. Sabu, P. Rammanohar
Summary: The molecular docking studies of herbal compounds from Citrus medica and Zingiber officinale suggest their potential in inhibiting the entry of SARS-CoV-2 into human cells, which may help reduce disease severity and contagion. Further research is recommended to test their efficacy in mitigating COVID-19 transmission in humans.
FUTURE JOURNAL OF PHARMACEUTICAL SCIENCES
(2021)
Article
Chemistry, Organic
K. G. Arun, C. S. Sharanya, J. Abhithaj, C. Sadasivan
INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY
(2020)