COVID-19 pandemic has spurred intense research efforts to identify effective treatments for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery process, particularly in the search for drug candidates that interact with various SARS-CoV-2 receptors. These studies involve the use of computer simulations and computational algorithms to predict the potential interaction of drug candidates with target receptors. The primary receptors targeted by drug candidates include the RNA polymerase, main protease, spike protein, ACE2 receptor, TMPRSS2, and AP2-associated protein kinase 1. In silico studies have identified several promising drug candidates, including Remdesivir, Favipiravir, Ribavirin, Ivermectin, Lopinavir/Ritonavir, and Camostat mesylate, among others. The use of in silico studies offers several advantages, including the ability to screen a large number of drug candidates in a relatively short amount of time, thereby reducing the time and cost involved in traditional drug discovery methods. Additionally, in silico studies allow for the prediction of the binding affinity of drug candidates to target receptors, providing insight into their potential efficacy. However, it is crucial to consider both the advantages and limitations of these studies and to complement them with experimental validation to ensure the efficacy and safety of identified drug candidates.

Worldwide, the COVID-19 pandemic, which was brought on by the brand-new coronavirus SARS-CoV-2, has claimed a sizable number of lives. Despite the urgency, COVID-19 does not have any particular antiviral treatments at this time. As a result, scientists are concentrating on repurposing already existing antiviral medications or creating brand-new ones. The SARS-CoV-2 main protease, which is necessary for viral replication, has been identified as a possible target for a family of medicines called main protease inhibitors (MPIs). Studies of the major proteases from SARS-CoV and MERS-CoV, which have remarkably similar structures and functions to SARS-CoV-2, have provided insight for the creation of MPIs. By analyzing the MPI trials for SARS-CoV and MERS-CoV, this review sheds light on the possible therapeutic uses of MPIs for COVID-19. The review talks about how MPIs work, how effective they are against SARS-CoV and MERS-CoV, and how safe they are. The paper also emphasizes current developments in the creation of MPIs for SARS-CoV-2, including as computational studies, in vitro and in vivo research, and clinical trials. According to the review, there is a lot of hope for MPIs in the treatment of COVID-19, and numerous medications are in the works. Although more research is needed to assess their safety and effectiveness in clinical settings, these medications may offer patients with COVID-19 a much-needed therapeutic option. The review also emphasizes the importance of ongoing research into the structure and function of the SARS-CoV-2 main protease, as this information will be critical for the development of effective MPIs and other antiviral drugs in the future.

A major public health emergency has been created by the COVID-19 pandemic, which is brought on by the SARS-CoV-2 virus. Due to its crucial function in viral replication, the primary protease (Mpro) of the virus is a prime target for therapeutic research. In this study, we used molecular modeling and molecular dynamics simulations to examine the potential therapeutic uses of Mpro inhibitors for the treatment of COVID-19. Using induced fit docking and molecular dynamics simulations, we confirmed the top compounds after screening a library of compounds for their ability to bind to Mpro. Simulation interaction diagrams were used to investigate protein-ligand interactions, and MM-GBSA was used to determine binding energies. The Swiss ADME server was used to predict ADME properties. According to our findings, numerous substances are strong COVID-19 medication candidates since they have excellent ADME features and high binding affinities. This work serves as a foundation for additional experimental research and drug development initiatives aimed at Mpro.

The SARS-CoV-2 virus, which is responsible for the COVID-19 pandemic which emerged and spread, has sparked intense research on its spike protein, which is essential for viral entrance into host cells. Viral reproduction and transmission, host immune response regulation, receptor recognition and host cell entrance mechanisms, as well as structural and functional effects have all been linked to mutations in the spike protein. Spike protein mutations can also result in immune evasion mechanisms that impair vaccine effectiveness and escape, and they are linked to illness severity and clinical consequences. Numerous studies have been conducted to determine the effects of these mutations on the spike protein structure and how it interacts with host factors. These results have important implications for the design and development of medicines and vaccines based on spike proteins as well as for the assessment of those products' efficiency against newly discovered spike protein mutations. The paper gives a general overview of how spike protein mutations are categorized and named, as well as the genomic and phylogenetic techniques that have been used to track their genesis and dissemination. Additionally, it looks at the links between spike protein mutations and clinical outcomes, illness severity, unanswered problems, and future research prospects. Additionally, explored are the effects of these mutations on vaccine effectiveness as well as the possible therapeutic targeting of spike protein mutations.

The new coronavirus SARS-CoV-2 is the cause of the COVID-19 pandemic, which has created an incomparable global health problem. PLpro is a key protein involved in viral polyprotein processing and immune system evasion, making it a prime target for the development of antiviral drugs to combat COVID-19. The review begins by elucidating the functional and structural properties of SARS-CoV-2 PLpro, underscoring its significance in viral pathogenicity and replication. Employing homology modeling, a tertiary structure model of PLpro is constructed, laying the groundwork for subsequent investigations. To expedite the search for potential therapeutic candidates, the study harnesses computational methodologies. Molecular docking techniques are employed to explore binding sites for antiviral drugs within the catalytic region of PLpro. This computational approach not only aids in drug development but also provides crucial preliminary data before experimental research commences. The stability of drug-PLpro complexes is assessed through comprehensive all-atom molecular dynamics (MD) simulations, affording dynamic insights into drug-PLpro interactions. By evaluating binding energy estimates from MD simulations, stable drug-PLpro complexes with potential antiviral properties are identified. However, it is emphasized that experimental validation is imperative to confirm these computational findings, necessitating in vitro and in vivo tests to assess safety and efficacy. This pivotal stage bridges the computational realm with real-world clinical applications. The review emphasizes the imperative need for enhancements in the existing PLpro-targeting drugs currently on the market. Their actions are insufficient for clinical use and necessitate thorough characterization and improvement. The Supervised Molecular Dynamics (SuMD) simulation technique reveals critical information about drug unbinding pathways, shedding light on opportunities for refinement. In addition to optimizing existing drugs, the investigation of sub-structurally similar molecules emerges as a promising avenue for drug development. In conclusion, the review underscores the pivotal role of targeting SARS-CoV-2 PLpro in the ongoing battle against COVID-19. By integrating molecular dynamics simulations, structural modeling, and computational insights, a robust foundation is established for identifying promising antiviral drug candidates. The continual need for improvement in existing drugs and the exploration of novel compounds remain paramount in the global effort to combat COVID-19. The evolution and management of COVID-19 hinge on the symbiotic relationship between computational insights and experimental validation, illustrating the interdisciplinary synergy crucial to this endeavor.

Background: Schistosomiasis is the third most important Neglected Tropical Disease, with more than 4 million South Africans being infected. Cases of re-infection with schistosomiasis after being treated using modern medication has opened ways to seeking alternative treatment modalities using medicinal plants. This study aims to explore and understand the way traditional healers diagnose schistosomiasis, the types of traditional medicines they use to treat it in communities with a high prevalence of infection, and to establish whether the unavailability of prescribed anti-schistosomal medicines leads to the use of traditional medicine. Methods: A qualitative exploratory study was conducted using a questionnaire from December 2022 to March 2023 in the iLembe District, KwaZulu-Natal Province, South Africa. In-depth individual interviews were carried out among traditional health practitioners (THPs) involved in managing female urogenital schistosomiasis (FUS). Recorded narrative data was transcribed verbatim, read through thoroughly and coded, and analysed using thematic or content analysis Results: Traditional Health Practitioners provide services to many women who did not want to be treated in the mainstream health care system for their FUS. The disease was perceived and understood the same way by most of the respondents, that being caused by use of fresh water. Various plants species, either alone or in combination, were used to manage bilharzia in women. Senecio serratuloides (Asteraceae) and Hypoxis hemerocallidea (Hypoxidaceae) were prominently used by THPs in FUS management. Conclusion: Traditional Health Practitioners are playing a key role in managing bilharzia in women in rural areas of the iLembe District, this study reported that THPs can diagnose schistosomiasis symptoms based on their knowledge and experience. Respondents indicated that modern conventional treatment was readily available and free in public sector healthcare facilities; however, they consulted patients suffering from FUS. Various traditional herbal medicines are reportedly used by THPs to manage bilharzia in women. Further studies are needed to investigate the views and experiences of clients regarding the success of the treatments used and why they seek care from THPs.

Background Praziquantel is the commonly used conventional treatment recommended for schistosomiasis in the mainstream healthcare system. Although Praziquantel may be free in healthcare facilities, many individuals may resort to the use of traditional medicine. This study aimed to assess perceptions of participants on the availability of Praziquantel and to ascertain whether individuals infected with schistosomiasis used concurrently African traditional medicines with this treatment. Methods A cross–sectional descriptive study, using face-to-face interviews, was conducted from January to April 2023 among healthcare workers (HCWs) and patients. A review of medical chart records of patients was further carried out to triangulate the information from interviews. Ddescriptive statistics including frequency and percentage were used; categorical data were represented as tables. Chi-squared tests were performed for the association between continuous variables. A p value ≤ 0.05 was estimated as statistically significant. Results Most of HCWs (114/124; 91.9%) reported that Praziquantel was available in healthcare facilities. Majority of HCWs (76/124; 61.3%) did not know whether patients seen by them used concurrently traditional medicine and Praziquantel for schistosomiasis. There was no significant relationship between the availability of Praziquantel and the concurrent use of TM by patients for schistosomiasis (X2 = 3.042, p = 0.551). Patients seen by THPs (8/20, 40%) did not use Praziquantel for schistosomiasis. Those patients (8/15, 53.3%) who crossed from TM to the mainstream healthcare system did not disclose their use of TM to HCWs. Their main reason was that concurrent use of TM and Praziquantel could destroy organs or make Praziquantel not to work properly. None of the medical chart records analysed documented the concurrent use of TM and Praziquantel. Conclusion Most of HCWs were not aware of the concurrent use of TM and Praziquantel by patients for the treatment of schistosomiasis. Patients seen by THPs relied solely on TM for schistosomiasis. Although patients indicated crossing from TM to the mainstream healthcare system, there was no evidence of documented use of TM in medical chart records of patients. Further studies are needed to contribute to the knowledge of medicinal plants used by THPs for schistosomiasis.