Current Topics in Medicinal Chemistry - Volume 23, Issue 17, 2023

Background: Cordia dichotoma G. Forst (Boraginaceae), usually recognized as Clammy/ Indian cherry, is a familiar Ayurvedic, Unani, and modern herbal medicine used for diverse unrelated ailments since antiquity. It is rich in phytochemical constituents, has nutritional significance, and possesses enormous pharmacological properties. Objective: This review has been established to highlight the importance of C. dichotoma G. Forst by providing comprehensive knowledge of its phytochemical, ethnobotanical, pharmacological, and toxicological aspects with a perception to foster pharmaceutical research to exploit its maximum potential as a therapeutic agent. Methods: Literature research has been accomplished using Google Scholar and databases like Science Direct, WOS, PubMed, SciFinder, Scopus with updates until June 2022. Results: The work is an update on C. dichotoma G. and it reviewed and analyzed its phytochemical, ethnobotanical, pharmacological and toxicological knowledge from early human communities to contemporary medicinal and pharmaceutical applications with comprehensive examination of myriad plausible applications in the present-day scientific milieu. The species depicted the presence of diverse phytochemical profiles, possibly justifying its bioactive potential. Conclusion: This review will help lay grounds to facilitate state-of-art research intended to acquire additional information about the plant. The study offers opportunities to explore bio-guided isolation strategies for isolating and purifying phytochemical constituents that are biologically effective including pharmacological and pharmaceutical aspects to better understand its clinical relevance. Exploring pure isolated phytoconstituents for their mode of action including estimation of their bioavailability and pharmacokinetic parameters would be of considerable interest in assessing the attained pharmacological effect. Clinical studies are required to validate the suitability of its traditional usage.

Aquaphotomics, as a new discipline is a powerful tool for exploring the relationship between the structure of water and the function of matter by analyzing the interaction between water and light of various frequencies. However, chemometric tools, especially the Water Absorbance Spectral Pattern (WASP) determinations, are essential in this kind of data mining. In this review, different state-of-the-art chemometrics methods were introduced to determine the WASP of aqueous systems. We elucidate the methods used for identifying activated water bands in three aspects, namely: 1) improving spectral resolution; the complexity of water species in aqueous systems leads to a serious overlap of NIR spectral signals, therefore, we need to obtain reliable information hidden in spectra, 2) extracting spectral features; sometimes, certain spectral information cannot be revealed by simple data processing, it is necessary to extract deep data information, 3) overlapping peak separation; since the spectral signal is produced by multiple factors, overlapping peak separation can be used to facilitate the extraction of spectral components. The combined use of various methods can characterize the changes of different water species in the system with disturbance and can determine the WASP. WASPs of research systems vary from each other, and it is visually displayed in the form of the aquagram. As a new omics family member, aquaphotomics could be applied as a holistic marker in multidisciplinary fields.

The Coronavirus disease 2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2), has resulted in millions of deaths and threatens public health and safety. Nowadays, modern society has faced a new challenging problem, the emergence of novel SARS-CoV-2 variants of concern (VOCs). In this context, the Omicron (B.1.1.529) variant, having more than 60 mutations when compared to its ancestral wild-type virus, has infected many individuals around the world. It is rapidly spread person-to-person due to its increased transmissibility. Additionally, it was demonstrated that this newest variant and its subvariants have the capability of evading the host immune system, being resistant to neutralizing antibodies. Moreover, it has been proven to be resistant to monoclonal antibodies and several different vaccines. This ability is associated with a huge number of mutations associated with its spike (S) glycoprotein, which presents at least 15 mutations. These mutations are able to modify the way how this virus interacts with the host angiotensin-converting enzyme 2 (ACE2), increasing its infectivity and making the therapeutic alternatives more ineffective. Concerning its chymotrypsin-like picornavirus 3C-like protease (3CLpro) and RNA-dependent RNA polymerase (RdRp), it has been seen that some compounds can be active against different SARS-CoV-2 variants, in a similar mode than its wild-type precursor. This broad spectrum of action for some drugs could be attributed to the fact that the currently identified mutations found in 3CLpro and RNA proteins being localized near the catalytic binding site, conserving their activities. Herein this review, we provide a great and unprecedented compilation of all identified and/or repurposed compounds/drugs against this threatening variant, Omicron. The main targets for those compounds are the protein-protein interface (PPI) of S protein with ACE2, 3CLpro, RdRp, and Nucleocapsid (N) protein. Some of these studies have presented only in silico data, having a lack of experimental results to prove their findings. However, these should be considered here since other research teams can use their observations to design and investigate new potential agents. Finally, we believe that our review will contribute to several studies that are in progress worldwide, compiling several interesting aspects about VOCs associated with SARS-CoV- 2, as well as describing the results for different chemical classes of compounds that could be promising as prototypes for designing new and more effective antiviral agents.

Background: Microbial diseases, specifically originating from viruses are the major cause of human mortality all over the world. The current COVID-19 pandemic is a case in point, where the dynamics of the viral-human interactions are still not completely understood, making its treatment a case of trial and error. Scientists are struggling to devise a strategy to contain the pandemic for over a year and this brings to light the lack of understanding of how the virus grows and multiplies in the human body. Methods: This paper presents the perspective of the authors on the applicability of computational tools for deep learning and understanding of host-microbe interaction, disease progression and management, drug resistance and immune modulation through in silico methodologies which can aid in effective and selective drug development. The paper has summarized advances in the last five years. The studies published and indexed in leading databases have been included in the review. Results: Computational systems biology works on an interface of biology and mathematics and intends to unravel the complex mechanisms between the biological systems and the inter and intra species dynamics using computational tools, and high-throughput technologies developed on algorithms, networks and complex connections to simulate cellular biological processes. Conclusion: Computational strategies and modelling integrate and prioritize microbial-host interactions and may predict the conditions in which the fine-tuning attenuates. These microbial-host interactions and working mechanisms are important from the aspect of effective drug designing and fine- tuning the therapeutic interventions.

Coronavirus is a single-stranded RNA virus discovered by virologist David Tyrrell in 1960. Till now seven human corona viruses have been identified including HCoV-229E, HCoVOC43, HCoV-NL63, HCoV-HKU1, SARS-CoV, MERS-CoV and SARS-CoV-2. In the present scenario, the SARS-CoV-2 outbreak causing SARS-CoV-2 pandemic, became the most serious public health emergency of the century worldwide. Natural products have long history and advantages for the drug discovery process. Almost 80% of drugs present in market are evolved from the natural resources. With the outbreak of SARS-CoV-2 pandemic, natural product chemists have made significant efforts for the identification of natural molecules which can be effective against the SARSCoV- 2. In current compilation we have discussed in vitro and in vivo anti-viral potential of natural product-based leads for the treatment of SARS-CoV-2. We have classified these leads in different classes of natural products such as alkaloids, terpenoids, flavonoids, polyphenols, quinones, cannabinoids, steroids, glucosinolates, diarylheptanoids, etc. and discussed the efficacy and mode of action of these natural molecules. The present review will surely opens new direction in future for the development of promising drug candidates, particularly from the natural origin against coronaviruses and other viral diseases.