Article
Biochemistry & Molecular Biology
Sophia S. Borisevich, Maxim A. Gureev, Olga I. Yarovaya, Vladimir V. Zarubaev, Gennadiy A. Kostin, Yuriy B. Porozov, Nariman F. Salakhutdinov
Summary: This paper presents a theoretical study on the antiviral activity of camphor derivatives against the influenza virus. The compounds tested can inhibit hemagglutinin and lead to the formation of resistance. Molecular dynamics simulations suggest that the mutant HA is more stable thermodynamically, explaining the lower virulence of the camphecene-resistant strain.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Changyong Deng, Xiaobo Wang, Tangle Wang, Wei Liu, Xiaolan Yuan, Yan Huang, Shuang Cao
Summary: In this study, compound 4 was identified as a promising drug candidate against the drug-resistant influenza virus strain M2-V27A/S31N. Molecular dynamics simulation showed that compound 4 had stability and flexibility when binding to the target protein. The calculated binding free energy was -106.525 kcal/mol. Physicochemical and pharmacokinetic profiles predicted good bioavailability for compound 4.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
I. Aanouz, A. Belhassan, K. El-Khatabi, T. Lakhlifi, M. El-Idrissi, M. Bouachrine
Summary: The new coronavirus, known as SARS-CoV-2, first appeared in Wuhan, China. Research is being done on natural herbal remedies, with three molecules showing potential as inhibitors against the coronavirus.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Mohammed Baqur S. Al-Shuhaib, Sarfaraz Alam, Salman Ali Khan, Jafar M. B. Al-Shuhaib, Yan-kun Chen, Fahad M. Alshabrmi
Summary: This study assessed the severity of influenza virus infections caused by different variants of hemagglutinin (HA) by comparing their docking abilities with the human sialic acid receptor. The results showed that HA subtypes H3 and H8 exhibited the highest binding affinities with the human receptor, indicating a potential for outbreak in human populations. However, further research is needed to fully understand the complex interaction between HA variants and the host receptor.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Review
Pharmacology & Pharmacy
Ziwei Hu, Jinhong Lin, Jintao Chen, Tengxi Cai, Lixin Xia, Ying Liu, Xun Song, Zhendan He
Summary: Viral pneumonia poses a serious threat to global health, with millions of cases requiring hospitalization annually. Current treatments focus on antiviral medications and herbal remedies.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Samuel Kojo Kwofie, Dorothy Gyamfua Annan, Cynthia Ayefoumi Adinortey, Daniel Boison, Gabriel Brako Kwarko, Rachel Araba Abban, Michael Buenor Adinortey
Summary: This research focused on screening for potential inhibitors of thymidine kinase, the primary drug target of varicella zoster virus, from plant compounds in West Africa. Out of 65 compounds evaluated, 20 were identified to interact with the protein, with three potential lead compounds predicted to possess good pharmacodynamics properties. These drug-like compounds are considered promising for further research as antiviral agents against chickenpox.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Angamba Meetei Potshangbam, Apana Nandeibam, Thongamba Amom, Nongdam Potshangbam, Hamidur Rahaman, Ravindranath Singh Rathore, Laishram Rajendrakumar Singh, Aslam Khan
Summary: Alzheimer's disease is a progressive neurological disorder affecting millions worldwide, with limited effective treatments available. Research is exploring the potential of medicinal plants to treat the disease, utilizing receptor-based computational methods to identify compounds with inhibitory activity against AChE.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Multidisciplinary Sciences
Kuntal Das, Paramita Das, Mansour Almuqbil, Syed Mohammed Basheeruddin Asdaq, K. Nikhil, K. Preethi, A. Angelinkiruba, Nasser Fawzan Alomar, Rawabi M. Al Harbi, Walaa A. Al Abdullah, Sami M. Alshehri, Yahya A. Laghabi, Ahmed R. Alsaegh, Yahya Mohzari, Sultan Alshehri, Basheerahmed Abdulaziz Mannasaheb, Syed Imam Rabbani
Summary: This study evaluated the efficacy of phytochemicals obtained from AYUSH-listed medicinal plants against SARS-CoV-2 proteins using computational techniques. The results showed that these plants have therapeutic efficacy and low toxicity. Further research is suggested to validate the computational findings.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Edita Sarukhanyan, Tipack Ayothyapattanam Shanmugam, Thomas Dandekar
Summary: This study evaluated the adaptability of various drugs against drug-resistant mutations of the avian influenza virus H7N9 using molecular docking. The results showed that Peramivir and Zanamivir exhibited the highest binding potential to the mutated pockets. Despite changes in pocket shape and reduced binding strength, Peramivir was able to interact with key residues in the triple mutant, while Zanamivir had the lowest RMSD value compared to the reference structure.
Article
Virology
Irfan Gul, Amreena Hassan, Ehtishamul Haq, Syed Mudasir Ahmad, Riaz Ahmad Shah, Nazir Ahmad Ganai, Naveed Anjum Chikan, Mohamed Faizal Abdul-Careem, Nadeem Shabir
Summary: This study explored the antiviral potential of phytocompounds against Infectious Bronchitis virus using in silico approaches. The study identified 7-alpha-Acetoxyroyleanone from Rosmarinus officinalis as a multi-target protein inhibitor against three key proteins. Although further experimental validation is required, this study is significant for exploring the potential use of botanicals in feed to control Infectious Bronchitis infections in poultry.
Article
Virology
Yixin Ren, Sihui Long, Shuang Cao
Summary: Researchers have identified a potential PB1-PB2 inhibitor by screening and docking with various methods, using molecular dynamics simulations, to lay the foundation for the development of new anti-influenza drugs.
Article
Chemistry, Applied
Victoria A. Fedorova, Renata A. Kadyrova, Alexander Slita, Anna A. Muryleva, Polina R. Petrova, Alena Kovalskaya, Alexander N. Lobov, Zulfiya R. Zileeva, Dmiry O. Tsypyshev, Sophia S. Borisevich, Inna P. Tsypysheva, Julia V. Vakhitova, Vladimir V. Zarubaev
Summary: Novel derivatives of quinolizidine alkaloid (-)-cytisine were synthesised and evaluated for their activity against influenza virus and human parainfluenza virus. Compounds with phenyl and allyl urea's fragments showed the highest activity against influenza virus, possibly due to their predicted interactions with the active site of the virus enzyme.
NATURAL PRODUCT RESEARCH
(2021)
Article
Biochemistry & Molecular Biology
Gideon A. Gyebi, Olalekan B. Ogunro, Adegbenro P. Adegunloye, Oludare M. Ogunyemi, Saheed O. Afolabi
Summary: The study screened alkaloids and terpenoids from African plants as potential inhibitors of coronavirus 3CL(pro). Over half of the top twenty compounds showed favorable interactions with coronaviruses 3CL(pro) and higher binding affinities than lopinavir and ritonavir. Seven promising compounds were identified, including four non-toxic, druggable plant-derived alkaloids and terpenoids that bind to the receptor-binding site and catalytic dyad of SARS-CoV-2 3CL(pro). Further experimental analyses are needed for developing these compounds as natural anti-COVID-19 therapeutic agents.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Kamal Kant, Ravi Rawat, Vipin Bhati, Shailesh Bhosale, Dalchand Sharma, Subham Banerjee, Anoop Kumar
Summary: The research identified chymase as a novel therapeutic target to prevent JEV-induced encephalitis and virtually screened three potential chymase inhibitors from natural chemical entities. These compounds demonstrated promising binding affinity and pharmacokinetic profiles in vitro experiments.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Pharmacology & Pharmacy
Speranta Avram, Miruna Silvia Stan, Ana Maria Udrea, Catalin Buiu, Anca Andreea Boboc, Maria Mernea
Summary: Current treatment of depression involves using antidepressant synthetic drugs with side effects, while natural compounds may serve as an alternative solution. Through bioinformatics methods and 3D-ALMOND-QSAR models, the antidepressant effects of ten natural compounds were successfully predicted, with most compounds modulating SERT and fewer targeting 5-HT1A and D2 receptors.