Analyzing solitary wave solutions of the nonlinear Murray equation for blood flow in vessels with non-uniform wall properties.

Solitary wave solutions are of great interest to bio-mathematicians and other scientists because they provide a basic description of nonlinear phenomena with many practical applications. They provide a strong foundation for the development of novel biological and medical models and therapies because of their remarkable behavior and persistence. They have the potential to improve our comprehension of intricate biological systems and help us create novel therapeutic approaches, which is something that researchers are actively investigating. In this study, solitary wave solutions of the nonlinear Murray equation will be discovered using a modified extended direct algebraic method. These solutions represent a uniform variation in blood vessel shape and diameter that can be used to stimulate blood flow in patients with cardiovascular disease. These solutions are newly in the literature, and give researchers an important tool for grasping complex biological systems. To see how the solitary wave solutions behave, graphs are displayed using Matlab.

Smart integration of cold plasma stream and surface discharge with ns laser ablation for composite nanomaterial.

In this paper, smart integration of cold dielectric barrier discharge (DBD) plasma in various geometrical arrangements with laser ablation at atmospheric pressure for nanomaterial was described. A composite Co:ZnO target was ablated in an airflow by a nanosecond (ns) laser (wavelength: 1064 nm, pulse duration: 30 ns) using fluence of 5 J-cm-2 at a repetition rate of 10 Hz. The nanomaterial produced under vertical and oblique plasma streams, surface discharge and gas flow, were compared. Utilization surface discharge markedly improved the material adhesion by altering surface intrinsic behavior, inducing anticipated surface energy activation, chemical changes, and the formation of a densely packed solid structure. Under all conditions, the material consistently retained its crystalline nature, elemental composition, and ultraviolet emission characteristics. These preliminary findings hold promise for additional research, suggesting avenues for making complex materials in a flexible environment. Such new advancements could facilitate applications in the biomedical, catalysis, pharmaceutical, and surgical device domains.

Promoting local production and active pharmaceutical ingredient (API) industry in low and middle income countries (LMICs): impact on medicines access and policy.

The success of universal coverage depends on ensuring that patients have access to medicine. Encouraging local production of medicines in developing countries can provide better access to medicines. In addition to determining the quality of pharmaceutical goods, Active Pharmaceutical Ingredients (APIs) also determine their cost. According to market forecasts, the active pharmaceutical ingredients market is expected to increase from USD 193.15 billion in 2023 to USD 285.29 billion by 2028. Pakistan largely depends on India and China for its Active Pharmaceutical Ingredient requirements. It was feared that a shortage of medicines would result from Pakistan's government suspending all trade with India on August 9, 2019. To improve health security in Pakistan, the Government of Pakistan has introduced an API promotion Policy in 2022. Financial and non-financial incentives have helped many countries develop their API industries like China, India, and Bangladesh. The current domestic API market of Pakistan is around 150 million $. After the introduction of the policy, the existing units are increasing their capacity while eight new API units are in the process of establishment. Through local production of APIs and intermediates, Pakistan can improve its health security by learning from the experiences of neighbouring countries, especially China.

Biological investigations of Aspergillus ficuum via in vivo, in vitro and in silico analyses.

Serious human health impacts have been observed worldwide due to several life-threatening diseases such as cancer, candidiasis, hepatic coma, and gastritis etc. Exploration of nature for the treatment of such fatal diseases is an area of immense interest for the scientific community. Based on this idea, the genus Aspergillus was selected to discover its hidden therapeutic potential. The genus Aspergillus is known to possess several biologically active compounds. The current research aimed to assess the biological and pharmacological potency of the extracts of less-studied Aspergillus ficuum (FCBP-DNA-1266) (A. ficuum) employing experimental and bioinformatics approaches. The disc diffusion method was used for the antifungal investigation, and the MTT assay was performed to assess the anticancer effects. Mice were employed as an in vivo model to evaluate the antispasmodic effects. A standard spectrophotometric technique was applied to gauge the urease inhibitory activity. The antifungal studies indicate that both n-hexane and ethyl acetate extracts were significantly active against Candida albicans (C. albicans) with their zone of inhibitions (ZOI) values reported as 19 ± 1.06 mm and 25 ± 0.55 mm, respectively at a dose of 30 µg.mL-1. In vitro cytotoxicity assay against HeLa, fibroblast 3T3, prostate PC3, and breast MCF-7 cancer cell lines was performed. The ethyl acetate extract of A. ficuum was found to be significantly active against MCF-7 with its IC50 value of 43.88 µg.mL-1. However, no substantial effects on the percent cell death of HeLa cancer cell lines were observed. In addition, the A. ficuum extracts also inhibited the urease enzyme compared to standard thiourea. The antispasmodic activity of A. ficuum extract was assessed by an in vivo model and the results demonstrated promising activity at 150 mg.kg-1. Molecular docking results also supported the antifungal, anticancer, and antiurease potency of A. ficuum extract. Overall, the results display promising aspects of A. ficuum extract as a future pharmacological source.

Potential anticancer and antioxidant lauric acid-based hydrazone synthesis and computational study toward the electronic properties.

The modification of natural products is one of the key areas of synthetic organic chemistry for obtaining valuable chemical building blocks that have medicinal significance. In this study, lauric acid-based hydrazones, namely (E)-N'-(2-nitrobenzylidene)dodecanehydrazide (NBDH), (E)-N'-(naphthalen-1-ylmethylene)dodecanehydrazide (NMDH), and (E)-N'-(4-fluorobenzylidene)dodecanehydrazide (FBDH), were synthesized and characterized using spectroscopic techniques. The newly synthesized lauric acid-based hydrazones were screened for their anticancer and antioxidant potential. The antioxidants showed their activity by inhibiting the oxidative chain reactions that produce reactive oxygen species. The antioxidant activity showed that NBDH exhibited the maximum DPPH inhibitory activity when compared with that of NMDH and FBDH, whereas the anticancer activity showed that FBDH exhibited maximum percent viability when compared to that of NBDH and NMDH. The reactivity and biological needs of the synthesized compounds NBDH, NMDH, and FBDH were met by performing geometrical, FT-IR vibrational, UV-visible, global reactivity parameters (GRP), MEP, FMO, NBO, ELF, LOL, and nonlinear optical (NLO) analysis at the DFT/B3LYP/6-311+G(d,p) level. NBO analysis confirmed the existence of extended conjugation and intramolecular charge transfer among NBDH, NMDH, and FBDH, which have the lowest gap in π → π*, which are in line with the FMO results where successful charge transfer occurred from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). GRP analysis confirmed the potential of NBDH, NMDH, and FBDH for biological, electronic, and NLO applications. It is clear from the comparative analysis of the urea molecule that NBDH, NMDH, and FBDH all comprise fine NLO properties.

Domain Adaptive Object Detection via Balancing Between Self-Training and Adversarial Learning.

Deep learning based object detectors struggle generalizing to a new target domain bearing significant variations in object and background. Most current methods align domains by using image or instance-level adversarial feature alignment. This often suffers due to unwanted background and lacks class-specific alignment. A straightforward approach to promote class-level alignment is to use high confidence predictions on unlabeled domain as pseudo-labels. These predictions are often noisy since model is poorly calibrated under domain shift. In this paper, we propose to leverage model's predictive uncertainty to strike the right balance between adversarial feature alignment and class-level alignment. We develop a technique to quantify predictive uncertainty on class assignments and bounding-box predictions. Model predictions with low uncertainty are used to generate pseudo-labels for self-training, whereas the ones with higher uncertainty are used to generate tiles for adversarial feature alignment. This synergy between tiling around uncertain object regions and generating pseudo-labels from highly certain object regions allows capturing both image and instance-level context during the model adaptation. We report thorough ablation study to reveal the impact of different components in our approach. Results on five diverse and challenging adaptation scenarios show that our approach outperforms existing state-of-the-art methods with noticeable margins.

Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches.

The outbreak of novel Coronavirus, an enduring pandemic declared by WHO, has consequences to an alarming ongoing public health menace which has already claimed several million human lives. In addition to numerous vaccinations and medications for mild to moderate COVID-19 infection, lack of promising medication or therapeutic pharmaceuticals remains a serious concern to counter the ongoing coronavirus infections and to hinder its dreadful spread. Global health emergencies have called for urgency for potential drug discovery and time is the biggest constraint apart from the financial and human resources required for the high throughput drug screening. However, computational screening or in-silico approaches appeared to be an effective and faster approach to discover potential molecules without sacrificing the model animals. Accumulated shreds of evidence on computational studies against viral diseases have revealed significance of in-silico drug discovery approaches especially in the time of urgency. The central role of RdRp in SARS-CoV-2 replication makes it promising drug target to curtain on going infection and its spread. The present study aimed to employ E-pharmacophore-based virtual screening to reveal potent inhibitors of RdRp as potential leads to block the viral replication. An energy-optimised pharmacophore model was generated to screen the Enamine REAL DataBase (RDB). Then, ADME/T profiles were determined to validate the pharmacokinetics and pharmacodynamics properties of the hit compounds. Moreover, High Throughput Virtual Screening (HTVS) and molecular docking (SP & XP) were employed to screen the top hits from pharmacophore-based virtual screening and ADME/T screen. The binding free energies of the top hits were calculated by conducting MM-GBSA analysis followed by MD simulations to determine the stability of molecular interactions between top hits and RdRp protein. These virtual investigations revealed six compounds having binding free energies of -57.498, -45.776, -46.248, -35.67, -25.15 and -24.90 kcal/mol respectively as calculated by the MM-GBSA method. The MD simulation studies confirmed the stability of protein ligand complexes, hence, indicating as potent RdRp inhibitors and are promising candidate drugs to be further validated and translated into clinics in future.

Identification of NS2B-NS3 Protease Inhibitors for Therapeutic Application in ZIKV Infection: A Pharmacophore-Based High-Throughput Virtual Screening and MD Simulations Approaches.

Zika virus (ZIKV) pandemic and its implication in congenital malformations and severe neurological disorders had created serious threats to global health. ZIKV is a mosquito-borne flavivirus which spread rapidly and infect a large number of people in a shorter time-span. Due to the lack of effective therapeutics, this had become paramount urgency to discover effective drug molecules to encounter the viral infection. Various anti-ZIKV drug discovery efforts during the past several years had been unsuccessful to develop an effective cure. The NS2B-NS3 protein was reported as an attractive therapeutic target for inhibiting viral proliferation, due to its central role in viral replication and maturation of non-structural viral proteins. Therefore, the current in silico drug exploration aimed to identify the novel inhibitors of Zika NS2B-NS3 protease by implementing an e-pharmacophore-based high-throughput virtual screening. A 3D e-pharmacophore model was generated based on the five-featured (ADPRR) pharmacophore hypothesis. Subsequently, the predicted model is further subjected to the high-throughput virtual screening to reveal top hit molecules from the various small molecule databases. Initial hits were examined in terms of binding free energies and ADME properties to identify the candidate hit exhibiting a favourable pharmacokinetic profile. Eventually, molecular dynamic (MD) simulations studies were conducted to evaluate the binding stability of the hit molecule inside the receptor cavity. The findings of the in silico analysis manifested affirmative evidence for three hit molecules with -64.28, -55.15 and -50.16 kcal/mol binding free energies, as potent inhibitors of Zika NS2B-NS3 protease. Hence, these molecules holds the promising potential to serve as a prospective candidates to design effective drugs against ZIKV and related viral infections.

Pharmacovigilance in High-Income Countries: Current Developments and a Review of Literature.

The world bank has classified 80 economies based on their Gross National Income (GNI) per capita as High-Income. European Medicines Agency (EMA), Food and Drug Administration (FDA), and Pharmaceuticals and Medical Devices Agency (PMDA) are the major regulatory stakeholders driving global pharmacovigilance regulations. The purpose of this article is to describe pharmacovigilance systems and processes in high-income countries, particularly those that are also members of the International Conference on Harmonization (ICH). All high-income countries are members of the WHO PIDM. The income level of a country has a direct relationship with medicine safety measures. All ten pioneering members of the Uppsala monitoring centre are from high-income countries and were the first responders after the thalidomide tragedy by making drug evaluation committees, introducing the ADR reporting forms and taking safety measures. Despite access to the VigiBase, some countries have separate databases for managing and analyzing data like Canada Vigilance online database, FDA Adverse Event Reporting System, the French pharmacovigilance database and European Union's system Eudravigilance. All high-income countries have robust pharmacovigilance systems. USFDA and EMA are the world leaders in the field of pharmacovigilance. Most high-income countries follow EMA guidelines. Medicine safety is directly influenced by a country's income level.

Correction: Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7.

Correction for 'Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7' by N. Arul Murugan et al., Phys. Chem. Chem. Phys., 2022, 24, 20371-20380, https://doi.org/10.1039/D2CP00469K.

Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7.

New variants of SARS-CoV-2 are being reported worldwide. The World Health Organization has reported Alpha (B.1.1.7), Beta (B.1.351), Gamma (P.1), Delta (B.1.617.2) and Omicron (B.1.1.529) as the variants of concern. There are speculations that the variants might evade the host immune responses induced by currently available vaccines and develop resistance to drugs under consideration. The first step of viral infection in COVID-19 occurs through the interaction of the spike protein's receptor-binding domain (RBD) with the peptidase domain of the human ACE-2 (hACE-2) receptor. This study aims to get a molecular-level understanding of the mechanism behind the increased infection rate in the alpha variant. We have computationally studied the spike protein interaction in both the wild-type and B.1.1.7 variant with the hACE-2 receptor using molecular dynamics and MM-GBSA based binding free energy calculations. The binding free energy difference shows that the mutant variant of the spike protein has increased binding affinity for the hACE-2 receptor (i.e. ΔG(N501Y,A570D) is in the range -7.2 to -7.6 kcal mol-1) and the results were validated using Density functional theory. We demonstrate that with the use of state-of-the-art computational approaches, we can, in advance, predict the virulent nature of variants of SARS-CoV-2 and alert the world healthcare system.

A Qualitative Study of Stakeholders' Views on Pharmacovigilance System, Policy, and Coordination in Pakistan.

Objectives: Due to the absence of necessary rules, poor coordination, and various challenges, the pharmacovigilance system of Pakistan is not optimally functional at all levels of the health system. The objective of the study was to assess the stakeholders' perceptions of the current ADR reporting system and to identify the pharmacovigilance policy issues and problems of effective coordination. Methodology: Stakeholders from a broad range of disciplines, academia, regulatory authorities, the pharmaceutical industry, international health organizations, as well as pharmacovigilance experts, and healthcare professionals were included in the study. A total of 25 stakeholders throughout Pakistan were interviewed during exploratory semi-structured interviews. The interviews were recorded digitally, transcribed, coded, compared, and grouped according to their similarity of themes. Participants provided insights into gaps, limitations, and challenges of Pakistan's current ADR reporting system, issues with proposed pharmacovigilance rules, and coordination difficulties. Results: The majority of the participants considered the ADR reporting system in Pakistan to be improving but in a nascent phase. The identified gaps, challenges, limitations of the system, and barriers to reporting were labeled as reasons for limited functioning. Almost all stakeholders were aware of the existence of draft pharmacovigilance rules; however, participants in the industry were familiar with the contents and context of draft pharmacovigilance rules. Bureaucratic red tape and lack of political will appeared to be the top reasons for delaying the approval of the pharmacovigilance rules. Wider consultation, advocacy, and awareness sessions of policymakers and HCPs were suggested for early approval of rules. Participants unanimously agreed that the approval of rules shall improve the quality of life and reduce the economic burden along with morbidity and mortality rates. The need for greater and collaborative coordination among the stakeholders in promoting medicines' safety was highlighted. All participants suggested the use of media and celebrities to disseminate the safety information. Conclusion: Participants showed partial satisfaction with the way pharmacovigilance in Pakistan is moving forward. However, stakeholders believed that engagement of multi-stakeholders, approval of pharmacovigilance rules, and the establishment of pharmacovigilance centers in provinces, hospitals, and public health programs (PHPs) shall support in achieving the desired results.

Yolk Sac Tumor in the Anterior Mediastinum Presenting as Acute Pericarditis.

BACKGROUND Mediastinal masses can originate from anatomical structures normally located in the mediastinum, or from structures that travel through the mediastinum during embryogenesis. Initial presenting symptoms usually vary from shortness of breath, cough, chest pain, and superior vena cava syndrome to nonspecific constitutional symptoms (eg, fever, weight loss, fatigue). However, the initial presentation of a mediastinal mass with acute pericarditis has not been reported in the literature as far as we know. CASE REPORT A 20-year-old man presented to the Cardiology Clinic with chest pain and new pericardial effusion on echocardiography, both fulfilling the diagnostic criteria of acute pericarditis. The patient also had venous engorgement on the neck, and a chest X-ray followed by computed tomography imaging showed a large mediastinal mass. The serum tumor marker a-fetoprotein (AFP) was markedly elevated. The biopsy and immunohistochemistry revealed a high-grade malignant neoplasm - yolk sac tumor, which is a type of non-seminomatous germ cell tumor. The acute pericarditis resolved after administration of NSAID and colchicine. The patient was then started on chemotherapy. CONCLUSIONS The discussed case shows the rare presentation of an anterior mediastinal mass with acute pericarditis. This emphasizes the importance of a thorough review of systems and critical analysis of every sign and symptom at the time of initial presentation, which helps the physician to obtain appropriate imaging studies early in the course, leading to an early diagnosis and treatment of the disease, such as in this case of an extremely rare germ cell tumor.

Antimicrobial and antioxidant activities of silver nanoparticles synthesized by novel biogenic method using mixed reductants.

A novel method, for the synthesis of silver nanoparticles that are eco-friendly by means of mixed reductants method, has been developed. The combined extract of Mentha viridis plant and Prunus domestica gum were used as reducing agents for the synthesis of silver nanoparticles of the size less than 40 nm in diameter. The effect of time and concentration on the formation of silver nanoparticles were also monitored. The silver nanoparticles formed were verified by surface Plasmon spectra using single and double beam UV-Vis spectrophotometer. The XRD technique and scanning electron microscopy were performed to analyze the crystalline structure, crystallite size and morphology. The synthesized silver nanoparticles were tested against different bacterial and fungus strains. The silver nanoparticles showed good inhibition in antimicrobial study and low MIC for bacterial strains. The antioxidant assay was performed to check the scavenging activity. In DPPH, the silver nanoparticles showed good scavenging activity and were found close to that of ascorbic acid.

Common and mutation specific phenotypes of KRAS and BRAF mutations in colorectal cancer cells revealed by integrative -omics analysis.

BACKGROUND: Genes in the Ras pathway have somatic mutations in at least 60 % of colorectal cancers. Despite activating the same pathway, the BRAF V600E mutation and the prevalent mutations in codon 12 and 13 of KRAS have all been linked to different clinical outcomes, but the molecular mechanisms behind these differences largely remain to be clarified. METHODS: To characterize the similarities and differences between common activating KRAS mutations and between KRAS and BRAF mutations, we used genome editing to engineer KRAS G12C/D/V and G13D mutations in colorectal cancer cells that had their mutant BRAF V600E allele removed and subjected them to transcriptome sequencing, global proteomics and metabolomics analyses. RESULTS: By intersecting differentially expressed genes, proteins and metabolites, we uncovered (i) two-fold more regulated genes and proteins when comparing KRAS to BRAF mutant cells to those lacking Ras pathway mutation, (ii) five differentially expressed proteins in KRAS mutants compared to cells lacking Ras pathway mutation (IFI16, S100A10, CD44, GLRX and AHNAK2) and 6 (CRABP2, FLNA, NXN, LCP1, S100A10 and S100A2) compared to BRAF mutant cells, (iii) 19 proteins expressed differentially in a KRAS mutation specific manner versus BRAF V600E cells, (iv) regulation of the Integrin Linked Kinase pathway by KRAS but not BRAF mutation, (v) regulation of amino acid metabolism, particularly of the tyrosine, histidine, arginine and proline pathways, the urea cycle and purine metabolism by Ras pathway mutations, (vi) increased free carnitine in KRAS and BRAF mutant RKO cells. CONCLUSIONS: This comprehensive integrative -omics analysis confirms known and adds novel genes, proteins and metabolic pathways regulated by mutant KRAS and BRAF signaling in colorectal cancer. The results from the new model systems presented here can inform future development of diagnostic and therapeutic approaches targeting tumors with KRAS and BRAF mutations.

Antiviral activities of flavonoids.

Flavonoids are natural phytochemicals known for their antiviral activity. The flavonoids acts at different stages of viral infection, such as viral entrance, replication and translation of proteins. Viruses cause various diseases such as SARS, Hepatitis, AIDS, Flu, Herpes, etc. These, and many more viral diseases, are prevalent in the world, and some (i.e. SARS-CoV-2) are causing global chaos. Despite much struggle, effective treatments for these viral diseases are not available. The flavonoid class of phytochemicals has a vast number of medicinally active compounds, many of which are studied for their potential antiviral activity against different DNA and RNA viruses. Here, we reviewed many flavonoids that showed antiviral activities in different testing environments such as in vitro, in vivo (mice model) and in silico. Some flavonoids had stronger inhibitory activities, showed no toxicity & the cell proliferation at the tested doses are not affected. Some of the flavonoids used in the in vivo studies also protected the tested mice prophylactically from lethal doses of virus, and effectively prevented viral infection. The glycosides of some of the flavonoids increased the solubility of some flavonoids, and therefore showed increased antiviral activity as compared to the non-glycoside form of that flavonoid. These phytochemicals are active against different disease-causing viruses, and inhibited the viruses by targeting the viral infections at multiple stages. Some of the flavonoids showed more potent antiviral activity than the market available drugs used to treat viral infections.

Isolation, Characterization, and Medicinal Potential of Polysaccharides of Morchella esculenta.

Mushroom polysaccharides are active medicinal compounds that possess immune-modulatory and anticancer properties. Currently, the mushroom polysaccharides krestin, lentinan, and polysaccharopeptides are used as anticancer drugs. They are an unexplored source of natural products with huge potential in both the medicinal and nutraceutical industries. The northern parts of Pakistan have a rich biodiversity of mushrooms that grow during different seasons of the year. Here we selected an edible Morchella esculenta (true morels) of the Ascomycota group for polysaccharide isolation and characterization. Polysaccharopeptides and polysaccharides from this mushroom were isolated using the green chemistry, hot water treatment method. Fourier transform infrared spectroscopy revealed the sugar nature and possible beta-glucan type structure of these polysaccharides. Antioxidant assays showed that the deproteinized polysaccharides have moderate free radical scavenging activity. These isolated polysaccharides exhibited good acetylcholinesterase (AChE) and butyryl cholinesterase (BChE) inhibition activities. Therefore, these polysaccharides may be valuable for the treatment of Alzheimer's and Parkinson's diseases. Further bioassays are needed to discover the true potential of M. esculenta polysaccharides for medicinal purposes.

Monoallelic and bi-allelic variants in NCDN cause neurodevelopmental delay, intellectual disability, and epilepsy.

Neurochondrin (NCDN) is a cytoplasmatic neural protein of importance for neural growth, glutamate receptor (mGluR) signaling, and synaptic plasticity. Conditional loss of Ncdn in mice neural tissue causes depressive-like behaviors, impaired spatial learning, and epileptic seizures. We report on NCDN missense variants in six affected individuals with variable degrees of developmental delay, intellectual disability (ID), and seizures. Three siblings were found homozygous for a NCDN missense variant, whereas another three unrelated individuals carried different de novo missense variants in NCDN. We assayed the missense variants for their capability to rescue impaired neurite formation in human neuroblastoma (SH-SY5Y) cells depleted of NCDN. Overexpression of wild-type NCDN rescued the neurite-phenotype in contrast to expression of NCDN containing the variants of affected individuals. Two missense variants, associated with severe neurodevelopmental features and epilepsy, were unable to restore mGluR5-induced ERK phosphorylation. Electrophysiological analysis of SH-SY5Y cells depleted of NCDN exhibited altered membrane potential and impaired action potentials at repolarization, suggesting NCDN to be required for normal biophysical properties. Using available transcriptome data from human fetal cortex, we show that NCDN is highly expressed in maturing excitatory neurons. In combination, our data provide evidence that bi-allelic and de novo variants in NCDN cause a clinically variable form of neurodevelopmental delay and epilepsy, highlighting a critical role for NCDN in human brain development.

Structural insights into the Zika virus NS1 protein inhibition using a computational approach.

Zika virus is part of the flaviviruses that spread through the Aedes mosquito species and causes neurological infectious diseases. The non-structural protein 1 (NS1) is an essential enzyme that is involved in the replication of Zika virus. In this study, the newly isolated flavonoid analogs were docked against the NS1 protein. Most of the compounds showed strong interactions with favorable binding energies in the active site of NS1. One of the suitable docked ligand-protein complexes was simulated along with the apo form of the enzyme for 100 ns. The simulation results validated the docking data. The molecular dynamics simulation analysis comprising of root mean square deviation and fluctuation, the radius of gyration, hydrogen bonding, potential energy, principle component analysis, and MM/PBSA revealed about the stability of the apo and complex systems. These flavonoids analogs can inhibit the hexamerization of the NS1 which is necessary for the Zika virus replication.Communicated by Ramaswamy H. Sarma.