Displaying publications 1 - 20 of 48 in total

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  1. Zainal H, Zainab AN
    Health Info Libr J, 2011 Sep;28(3):216-25.
    PMID: 21831221 DOI: 10.1111/j.1471-1842.2011.00943.x
    BACKGROUND: The aim of this study was to examine Malaysian contributions in the field of biomedical and health sciences.
    METHODS: In this study, 3697 publications affiliated to Malaysian addresses from the sci database between 1990 and 2005 were sampled. This study also explored publication productivity trends, authorship and collaboration pattern, core journals used, and citations obtained.
    RESULTS: Main contributions were journal articles (73.3%). Most authors (63.7%) contributed only one article and 16.1% produced over 30-68 publications. Multi-authored works were the norm. The productive authors were named either first or second in publications. There were active collaborations with authors from Asia-Pacific countries (35%) and Europe (30%). The majority of publications were contributed by institutions of higher learning (87%). Core journals used follow quite close to Bradford's zonal ratios of 44:152:581. The active research areas were identified. About 71.3% of publications received citations especially those published from 1995 to 1999.
    CONCLUSION: This study helped librarians identify active researchers, active research areas and journals relevant to biomedical and health sciences researchers and useful when producing reports to university management and planning medical collection policies and deciding on journal subscriptions and cancellations.
  2. Shanableh S, Zainal H, Alomar M, Palaian S
    J Pharm Policy Pract, 2023 Jul 18;16(1):92.
    PMID: 37464445 DOI: 10.1186/s40545-023-00593-6
    BACKGROUND: Pharmacovigilance (PV) is an essential component of patient safety and pharmacists are expected to be aware of the PV processes and willing to report ADRs. This study assessed the hospital pharmacists' knowledge, attitude, and practice toward PV, barriers faced by them in ADR reporting, and factors influencing ADR reporting.

    METHOD: A cross-sectional nationwide questionnaire survey was conducted among randomly chosen hospital pharmacists across UAE from March to July 2022. The filled questionnaires were assessed both descriptively [median (IQR scores), maximum 5 for Likert type and 1 for knowledge questions] and inferentially using the Mann-Whitney U test (for dichotomous variables) and the Kruskal-Wallis test (for variables with more than two responses) at alpha value = 0.05. Post hoc analyses and correlations were performed wherever applicable.

    RESULTS: Of the 342 respondents, the majority were knowledgeable about the concepts of PV (93.3%; n = 319) and ADRs (86.8%; n = 297). The overall median (IQR) knowledge score was 5 (3-7)/9. Knowledge levels within 'qualification groups' varied significantly (p-value 

  3. Fei CM, Zainal H, Ali IAH
    Malays J Med Sci, 2018 Sep;25(5):103-114.
    PMID: 30914867 MyJurnal DOI: 10.21315/mjms2018.25.5.10
    Background: The use of multi-drug regimens in tuberculosis (TB) treatment has been associated with undesirable adverse drug reactions (ADRs). This study aims to assess the incidence and impact of ADRs on TB treatment in Hospital Pulau Pinang.

    Methods: This cross-sectional study was conducted via retrospective review of outpatients' medical records. Details regarding ADRs were identified by a pharmacist and verified by a consultant respiratory physician.

    Results: A total of 91 cases, out of 210 patients enrolled in this study, were detected with 75 patients (35.7%) experienced at least one ADR. The three most common ADRs detected were cutaneous adverse drug reactions (CADRs) (21.0%), drug-induced hepatitis (DIH) (7.1%) and gastrointestinal disturbance (4.8%). Pyrazinamide was the most common causative agent and 15.7% of all TB patients required treatment modification due to ADRs. Females were shown to have a higher tendency to develop ADRs than the males in this study (P = 0.009). The development of ADRs was shown not to affect the TB treatment outcomes (P = 0.955).

    Conclusion: The incidence of ADRs in this study was high so it is important to identify the risk factors for ADRs and the individuals who have those risk factors when initiating anti-TB drugs. These individuals require special attention when anti-TB drugs are initiated.

  4. Zainal H, Dahlui M, Soelar SA, Su TT
    PLoS One, 2019;14(6):e0211997.
    PMID: 31237874 DOI: 10.1371/journal.pone.0211997
    Preterm birth incidence has risen globally and remains a major cause of neonatal mortality despite improved survival. Demand and cost of initial hospitalization has also increased. This study assessed the cost of preterm birth during initial hospitalization from care provider perspective in neonatal intensive care units (NICU) of two hospitals in the state of Kedah, Malaysia. It utilized universal sampling and prospectively followed up preterm infants till discharge. Care provider cost was assessed using mixed method of top down approach and activity based costing. A total of 112 preterm infants were recruited from intensive care (93 infants) and minimal care (19 infants) units. Majority were from the moderate (23%) and late (36%) preterm groups followed by very preterm (32%) and extreme preterm (9%). Median cost per infant increased with level of care and degree of prematurity. Cost was dominated by overhead (fixed) costs for general (hospital), intermediate (clinical support services) and final (NICU) cost centers where it constituted at least three quarters of admission cost per infant while the remainder was consumables (variable) cost. Breakdown of overhead cost showed NICU specific overhead contributing at least two thirds of admission cost per infant. Personnel salary made up three quarters of NICU specific overhead. Laboratory investigation was the cost driver for consumables. Gender, birth weight and length of stay were significant factors and cost prediction was developed with these variables. This study demonstrated the inverse relation between resource utilization, cost and prematurity and identified personnel salary as the cost driver. Cost estimates and prediction provide in-depth understanding of provider cost and are applicable for further economic evaluations. Since gender is non-modifiable and reducing LOS alone is not effective, birth weight as a cost predictive factor in this study can be addressed through measures to prevent or delay preterm birth.
  5. Zainal H, Jamil A, Md Nor N, Tang MM
    Skin Res Technol, 2020 Jan;26(1):91-98.
    PMID: 31535769 DOI: 10.1111/srt.12768
    BACKGROUND: Defective skin's acidic mantle is a component of atopic dermatitis (AD) pathophysiology. We mapped the skin pH and determine its relationship with transepidermal water loss (TEWL), hydration and disease severity.

    MATERIALS AND METHODS: A cross-sectional study involving patients aged ≥18 years. Eczema Area and Severity Index (EASI) was assessed. Skin pH, TEWL and hydration were measured at 18 pre-determined sites.

    RESULTS: Forty-eight patients participated, 33(68.8%) females and 15(31.3%) males aged 28.46 ± 12.07 years. The overall skin pH was 5.32 ± 0.68 ranging from 5.16 ± 0.75 to 5.52 ± 0.59. The lowest pH 5.16 ± 0.75 was at anterior leg, popliteal fossae 5.18 ± 0.67, lower back 5.21 ± 0.64, forehead 5.22 ± 0.62, upper back 5.25 ± 0.65 and neck 5.26 ± 0.76. Highest pH was at the cheek 5.52 ± 0.59, anterior thigh 5.47 ± 0.68, dorsal arm 5.46 ± 0.68, volar arm 5.43 ± 0.67 and abdomen 5.39 ± 0.67. Lesional areas' pH (5.40 ± 0.13) was higher than nonlesional (5.27 ± 0.14), P = .01. pH at AD predilection sites was significantly lower non-predilection sites (5.26 ± 0.59 vs 5.34 ± 0.64). pH did not correlate with TEWL (r = .23, P = .12), EASI (r = .19, P = .20) and itch (r = .06, P = .70) but correlated with hydration r = -.33, P = .02.

    CONCLUSION: Skin pH was lower at AD predilection sites. There was no correlation between pH with AD severity and TEWL, pH correlated with hydration.

  6. Siddiqui S, Zainal H, Harun SN, Sheikh Ghadzi SM
    Clin Nutr ESPEN, 2019 02;29:213-223.
    PMID: 30661689 DOI: 10.1016/j.clnesp.2018.10.002
    BACKGROUND: The contribution of dietary factors in the development and progression of pre-diabetes has been increasingly recognized. However, due to high variability in dietary habits measurement of dietary intake remains one of the most challenging tasks in this population. Food frequency questionnaire (FFQ) which investigates usual dietary intake can be used to identify frequent consumption of foods such as dietary fat, fiber, grains that are linked to the risk of pre-diabetes.

    METHOD: This systematic review was conducted to identify and describe FFQs that measure dietary intake of pre-diabetic patients and to examine their relative validity and reliability. The systematic search was done through electronic databases such as PubMed, CINAHL, PsycINFO, ProQuest and Scopus. Methodological quality of included studies and results of study outcome was also summarized in this review.

    RESULT: The search identified 445 papers, of which 18 studies reported 15 FFQs, met inclusion criteria. Most of the FFQs (n = 12) were semi-quantitative while three were frequency measures with portion size estimation of selected food items. Test-retest reliability of FFQ was reported in 7 (38.3%) studies with the correlation coefficient of 0.33-0.92. Relative validity of FFQ was reported in 16 (88.8%) studies with the range of correlation coefficient of 0.08-0.83. Dietary patterns rich in carbohydrate, fat, animal protein and n-3 fatty acids were associated with increased risk of pre-diabetes.

    CONCLUSION: No well-established disease-specific FFQ identified in the literature. Development of a valid, practical and reliable tool is needed for better understanding of the impact of diet in pre-diabetic population.

  7. Lee JY, Mohd Zainal H, Mat Zain MAB
    Cleft Palate Craniofac J, 2019 10;56(9):1243-1248.
    PMID: 31092003 DOI: 10.1177/1055665619846772
    Congenital bifid tongue with cleft palate is a very rare malformation with different variations. We are reporting 2 cases of rare congenital bifid tongue with cleft palate in our hospital setting and their surgical management. A multidisciplinary approach, well-planned staged operations, rehabilitation, and follow-up are needed to achieve favorable outcomes.
  8. Siddiqui S, Zainal H, Harun SN, Ghadzi SMS
    Clin Nutr ESPEN, 2020 10;39:165-172.
    PMID: 32859312 DOI: 10.1016/j.clnesp.2020.06.022
    BACKGROUND: Diabetes mellitus is a leading cause of preventable deaths and becomes a major public health concern in Malaysia. Multiple studies have reported the association between diet quality and glycemic parameters among known diabetic subjects. Its influence in individuals with borderline diabetes (i.e. pre-diabetes) or unknown diabetes is still unclear.

    OBJECTIVE: The objective of this study was to assess the association between diet quality evaluated by healthy eating index (HEI) with the glucose outcome in individuals with distinct diabetes progression stages, as well as to identify causal factors in relation to their diabetes status.

    METHOD: A cross-sectional study was conducted at clinical care setting in Universiti Sains Malaysia (USM) between October 2018-March 2019. Normoglycemic controls (n = 47), at-risk of pre-diabetes (n = 58), pre-diabetes (n = 24) as well as individuals with undiagnosed diabetes (n = 18) were queried about their habitual diet by using Food Frequency Questionnaire (FFQ). Correlation analyses were performed to examine the relationship between HEI score and 1) Fasting plasma glucose (FPG) 2) postprandial blood glucose (2-HPP) and glycosylated hemoglobin (HbA1c). Multinomial regression was performed to identify predictors associated with diabetes status of study participants.

    RESULT: Overall, diet quality of study participants was unsatisfactory with the mean score of 58.05 ± 9.07 that need improvement. Total HEI score was negatively correlated with the 2-HPP levels in pre-diabetic patients (r = - 0.45, p = 0.05). No significant association was revealed between glycemic parameters and total HEI score among other groups. Age, body mass index (BMI), triglycerides and female gender were positively correlated with the risk of pre-diabetes, at-risk of pre-diabetes and undiagnosed diabetes (p 

  9. Akhtar A, Ahmad Hassali MA, Zainal H, Khan AH
    J Dermatolog Treat, 2021 Nov;32(7):778-782.
    PMID: 31916477 DOI: 10.1080/09546634.2020.1714539
    BACKGROUND: Geriatric population is increasing day by day throughout the world and there is a critical need to provide them the best health services including dermatological care due to their weakened immune system. The main objective of this study is to determine the prevalence and factors affecting the treatment outcomes of skin infections among elderly population.

    METHODS: A 5-year retrospective cross-sectional study was conducted at the Department of Dermatology, Hospital Pulau Pinang. Patients aged ≥65 years of age with confirmed diagnosis of skin infection were included in the study.

    RESULTS: A total of 455 patients were included and the most prevalent skin infections were eczema (27.6%) followed by dermatitis (13.8%), xerosis (13.8%), and bullous pemphigoid (8.8%). Cloxacillin (18%), Tetracycline (7.9%), and Unasyn (Ampicillin and Sulbactam) (5.7%) are the common antibiotics prescribed to treat skin infections. Age, alcohol consumption, polypharmacy, and presence of other co-morbidities are the most important factors that affected the treatment outcomes of skin infections among geriatrics.

    CONCLUSION: Eczema is the most prevalent skin infection among the elderly population. Age, consumption of alcohol, usage of more than five medicines simultaneously, and presence of co-morbidities are the main factors that are involved in better treatment outcomes of skin infections among study population.

  10. Zakaria ZA, Sulaiman MR, Morsid NA, Aris A, Zainal H, Pojan NH, et al.
    Methods Find Exp Clin Pharmacol, 2009 Mar;31(2):81-8.
    PMID: 19455262 DOI: 10.1358/mf.2009.31.2.1353876
    The present study was carried out to evaluate the antinociceptive, anti-inflammatory and antipyretic effects of the aqueous extract of Solanum nigrum leaves using various animal models. The extract, at concentrations of 10, 50 and 100%, was prepared by soaking (1:20; w/v) air-dried powdered leaves (20 g) in distilled water (dH2O) for 72 h. The extract solutions were administered subcutaneously in mice/rats 30 min prior to the tests. The extract exhibited significant (P < 0.05) antinociceptive activity when assessed using the abdominal constriction, hot plate and formalin tests. The extract also produced significant (P < 0.05) anti-inflammatory and antipyretic activities when assessed using the carrageenan-induced paw edema and brewer's yeast-induced pyrexia tests, respectively. Overall, these activities occurred in a concentration-dependent manner, except for the 50% concentration of the extract, which was not effective in the abdominal constriction test. In conclusion, the present study demonstrated that S. nigrum leaves possessed antinociceptive, anti-inflammatory and antipyretic effects and thus supported traditional claims of its medicinal uses.
  11. Zakaria ZA, Gopalan HK, Zainal H, Mohd Pojan NH, Morsid NA, Aris A, et al.
    Yakugaku Zasshi, 2006 Nov;126(11):1171-8.
    PMID: 17077618
    AIM: The present study was carried out to evaluate the antinociceptive, anti-inflammatory and antipyretic effects of chloroform extract of Solanum nigrum leaves using various animal models.

    METHODS: The extract was prepared by soaking (1:20; w/v) the air-dried powdered leaves (20 g) in chloroform for 72 hrs followed by evaporation (40 degrees C) under reduced pressure to dryness (1.26 g) and then dissolved (1:50; w/v) in dimethylsulfoxide (DMSO). The supernatant, considered as the stock solution with dose of 200 mg/kg, was diluted using DMSO to 20 and 100 mg/kg, and all doses were administered (s.c.; 10 ml/kg) in mice/rats 30 min prior to tests.

    RESULTS: The extract exhibited significant (p<0.05) antinociceptive activity when assessed using the abdominal constriction, hot plate and formalin tests. The extract also produced significant (p<0.05) anti-inflammatory and antipyretic activities when assessed using the carrageenan-induced paw edema and brewer's yeast-induced pyrexia tests. Overall, the activities occurred in a dose-independent manner.

    CONCLUSION: The present study demonstrated that the lipid-soluble extract of S. nigrum leaves possessed antinociceptive, anti-inflammatory and anti-pyretic properties and confirmed the traditional claims.

  12. Siddiqui S, Zainal H, Harun SN, Sheikh Ghadzi SM, Ghafoor S
    Diabetes Metab Syndr, 2020 07 08;14(5):1243-1252.
    PMID: 32688241 DOI: 10.1016/j.dsx.2020.06.069
    BACKGROUND: Prediabetes is a risk state for the future development of type 2 diabetes. Previously, it was evident that the risk factors for diabetes differ by gender. However, conclusive evidence regarding the gender difference in modifiable risk factors associated with the presence of pre-diabetes is still lacking.

    AIMS: To systematically identify and summarize the available literature on whether the modifiable risk factors associated with prediabetes displays similar relationship in both the genders.

    METHODS: A systematic search was performed on electronic databases i.e. PubMed, EBSCOhost, and Scopus using "sex", "gender", "modifiable risk factors" and "prediabetes" as keywords. Reference list from identified studies was used to augment the search strategy. Methodological quality and results from individual studies were summarized in tables.

    RESULTS: Gender differences in the risk factor association were observed among reviewed studies. Overall, reported association between risk factors and prediabetes apparently stronger among men. In particular, abdominal obesity, dyslipidemia, smoking and alcohol drinking habits were risk factors that showed prominent association among men. Hypertension and poor diet quality may appear to be stronger among women. General obesity showed stringent hold, while physical activity not significantly associated with the risk of prediabetes in both the genders.

    CONCLUSIONS: Evidence suggests the existence of gender differences in risk factors associated with prediabetes, demands future researchers to analyze data separately based on gender. The consideration and the implementation of gender differences in health policies and in diabetes prevention programs may improve the quality of care and reduce number of diabetes prevalence among prediabetic subjects.

  13. Akhtar A, Khan AH, Zainal H, Ahmad Hassali MA, Ali I, Ming LC
    Front Public Health, 2020;8:601961.
    PMID: 33324603 DOI: 10.3389/fpubh.2020.601961
    Background: Unnecessary antimicrobial use is an emerging problem throughout the world. To design future interventions to ensure rational antimicrobial use and decrease the risk of antimicrobial resistance, physician's knowledge and prescribing practices of antimicrobials should be assessed. Therefore, the main objective of this study is to investigate the physician's knowledge along with their prescribing patterns of antimicrobials in their health care system. Methods: The present qualitative study was conducted in a tertiary care public hospital located at Penang island, situated in Northwest of Malaysia. A total of 12 semi-structured, face to face interviews were conducted with purposive sampling technique. Physicians recruited had different specialties. All interviews were audio recorded, then transcribed into English language and analyze by thematic content analysis. Results: Four major themes were identified: (1) prescribing patterns of physicians regarding antimicrobials; (2) physician's knowledge about antimicrobials; (3) antimicrobial resistance; (4) satisfaction with management of infections. Physicians believed in regular educational activities and updates about the latest antimicrobial guidelines may change the prescribing behavior of physicians to optimize the use of antimicrobials. This may lead to decrease in burden of antimicrobial resistance in their health care system. Physicians emphasized that stricter rules and regular monitoring of antimicrobial use should be implemented to overcome the main challenges of antimicrobial resistance. Conclusion: Different factors were identified to assist optimized use of antimicrobials and decrease the risk of antimicrobial resistance. The present study helps to design targeted future interventions to ensure rational antimicrobial use and decrease the impact of antimicrobial resistance in Malaysia.
  14. Jagabalan JDY, Murugaiyah V, Zainal H, Mansor SM, Ramanathan S
    J Asian Nat Prod Res, 2019 Apr;21(4):351-363.
    PMID: 29667422 DOI: 10.1080/10286020.2018.1461088
    The intestinal permeability of mitragynine was investigated in situ using a single pass intestinal perfusion (SPIP) absorption model, in small intestine of rat using mitragynine in the absence/presence of the permeability markers, P-gp and/or CYP3A4 inhibitors. Mitragynine demonstrated high intestinal permeability (Peff of 1.11 × 10-4 cm/s) that is in the range of highly permeable drugs such as propranolol (Peff of 1.27 × 10-4 cm/s) indicating that it readily crosses the intestine. The addition of azithromycin (P-glycoprotein inhibitor) and ciprofloxacin (CYP3A4 inhibitor) or combination of both has no effect on intestinal permeability of mitragynine across the rat small intestine.
  15. Albitar O, Harun SN, Zainal H, Ibrahim B, Sheikh Ghadzi SM
    Biomed Res Int, 2020;2020:9872936.
    PMID: 31998804 DOI: 10.1155/2020/9872936
    Background and Objective: Clozapine is a second-generation antipsychotic drug that is considered the most effective treatment for refractory schizophrenia. Several clozapine population pharmacokinetic models have been introduced in the last decades. Thus, a systematic review was performed (i) to compare published pharmacokinetics models and (ii) to summarize and explore identified covariates influencing the clozapine pharmacokinetics models.

    Methods: A search of publications for population pharmacokinetic analyses of clozapine either in healthy volunteers or patients from inception to April 2019 was conducted in PubMed and SCOPUS databases. Reviews, methodology articles, in vitro and animal studies, and noncompartmental analysis were excluded.

    Results: Twelve studies were included in this review. Clozapine pharmacokinetics was described as one-compartment with first-order absorption and elimination in most of the studies. Significant interindividual variations of clozapine pharmacokinetic parameters were found in most of the included studies. Age, sex, smoking status, and cytochrome P450 1A2 were found to be the most common identified covariates affecting these parameters. External validation was only performed in one study to determine the predictive performance of the models.

    Conclusions: Large pharmacokinetic variability remains despite the inclusion of several covariates. This can be improved by including other potential factors such as genetic polymorphisms, metabolic factors, and significant drug-drug interactions in a well-designed population pharmacokinetic model in the future, taking into account the incorporation of larger sample size and more stringent sampling strategy. External validation should also be performed to the previously published models to compare their predictive performances.

  16. Akhtar A, Hassali MAA, Zainal H, Ali I, Iqbal MS, Khan AH
    Ther Adv Respir Dis, 2021 4 30;15:1753466620971141.
    PMID: 33910420 DOI: 10.1177/1753466620971141
    BACKGROUND: Geriatric individuals are more susceptible to different infections, especially respiratory-tract infections (RTIs) due to their compromised immune system. Hence, the objectives of the present study were to evaluate the prevalence, medication regimen complexity and factors associated with the treatment outcomes of different RTIs among geriatrics.

    METHODS: A retrospective cross-sectional study (5 years) was conducted at the respiratory department, Hospital Pulau Pinang. Patients aged ⩾65 years with confirmed diagnosis of RTI were included in the study.

    RESULTS: A total of 474 patients were included, and the most prevalent RTIs were community-acquired pneumonia (65.6%) followed by chronic obstructive pulmonary disease (20.7%), bronchitis (8.2%) and hospital-acquired pneumonia (5.5%). Amoxicillin/clavulanate (69.8%), ampicillin/sulbactam (9.1%) and cefuroxime (6.5%) are the most common antibiotics prescribed to treat RTIs among geriatrics. Smoking, alcohol consumption, polypharmacy and presence of other co-morbidities are statistically significant factors associated with treatment outcomes of RTIs among geriatrics.

    CONCLUSION: Prevalence of community-acquired pneumonia (65.6%) among older patients aged 65 years and older higher than other RTIs. Smoking, alcohol use, presence of polypharmacy and other co-morbidities are important factors associated with the treatment outcomes of RTIs.The reviews of this paper are available via the supplemental material section.

  17. Akhtar A, Ahmad Hassali MA, Zainal H, Ali I, Khan AH
    Front Public Health, 2021;9:657199.
    PMID: 34733812 DOI: 10.3389/fpubh.2021.657199
    Background: Urinary tract infections (UTIs) are the second most prevalent infection among the elderly population. Hence, the current study aimed to evaluate the prevalence of UTIs among older adults, medication regimen complexity, and the factors associated with the treatment outcomes of elderly patients infected with UTIs. Methods: A retrospective cross-sectional study was conducted at the Department of Urology, Hospital Pulau Pinang, Malaysia. The patients ≥65 years of age were included in the present study with a confirmed diagnosis of UTIs from 2014 to 2018 (5 years). Results: A total of 460 patients met the inclusion criteria and were included in the present study. Cystitis (37.6%) was the most prevalent UTI among the study population followed by asymptomatic bacteriuria (ASB) (31.9%), pyelonephritis (13.9%), urosepsis (10.2%), and prostatitis (6.4%). Unasyn (ampicillin and sulbactam) was used to treat the UTIs followed by Bactrim (trimethoprim/sulfamethoxazole), and ciprofloxacin. The factors associated with the treatment outcomes of UTIs were gender (odd ratio [OR] = 1.628; p = 0.018), polypharmacy (OR = 0.647; p = 0.033), and presence of other comorbidities (OR = 2.004; p = 0.002) among the study population. Conclusion: Cystitis is the most common UTI observed in older adults. Gender, the burden of polypharmacy, and the presence of comorbidities are the factors that directly affect the treatment outcomes of UTIs among the study population.
  18. Jusoh N, Zainal H, Abdul Hamid AA, Bunnori NM, Abd Halim KB, Abd Hamid S
    J Mol Model, 2018 Mar 15;24(4):93.
    PMID: 29546582 DOI: 10.1007/s00894-018-3619-6
    Recent outbreaks of highly pathogenic influenza strains have highlighted the need to develop new anti-influenza drugs. Here, we report an in silico study of carvone derivatives to analyze their binding modes with neuraminidase (NA) active sites. Two proposed carvone analogues, CV(A) and CV(B), with 36 designed ligands were predicted to inhibit NA (PDB ID: 3TI6) using molecular docking. The design is based on structural resemblance with the commercial inhibitor, oseltamivir (OTV), ligand polarity, and amino acid residues in the NA active sites. Docking simulations revealed that ligand A18 has the lowest energy binding (∆Gbind) value of -8.30 kcal mol-1, comparable to OTV with ∆Gbind of -8.72 kcal mol-1. A18 formed seven hydrogen bonds (H-bonds) at residues Arg292, Arg371, Asp151, Trp178, Glu227, and Tyr406, while eight H-bonds were formed by OTV with amino acids Arg118, Arg292, Arg371, Glu119, Asp151, and Arg152. Molecular dynamics (MD) simulation was conducted to compare the stability between ligand A18 and OTV with NA. Our simulation study showed that the A18-NA complex is as stable as the OTV-NA complex during the MD simulation of 50 ns through the analysis of RMSD, RMSF, total energy, hydrogen bonding, and MM/PBSA free energy calculations.
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