Displaying publications 1 - 20 of 115 in total

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  1. Hanapi NA, Ismail S, Mansor SM
    Pharmacognosy Res, 2013 Oct;5(4):241-6.
    PMID: 24174816 DOI: 10.4103/0974-8490.118806
    To date, many findings reveal that most of the modern drugs have the ability to interact with herbal drugs.
    Matched MeSH terms: Herb-Drug Interactions
  2. Ho JJY, Goh C, Leong CSA, Ng KY, Bakhtiar A
    Clin Transl Sci, 2024 May;17(5):e13812.
    PMID: 38720531 DOI: 10.1111/cts.13812
    Cannabis-drug interactions have caused significant concerns, mainly due to their role in the cytochrome P450 (CYP) enzyme-mediated metabolic pathway of numerous medications. A systematic review was conducted to gain an overview of the potential interactions of cannabis with different drug classes by extracting pertinent information from published study data. From the inception of the study to October 1, 2023, we performed a systematic search of PubMed, Scopus, clinicaltrials.gov, and Web of Science. We included 54 out of 464 articles, and a total of 20 drug classes were identified to have interactions with medicinal cannabis. The cannabis-drug interactions were assessed and classified according to their probability and severity. The analysis revealed that antiepileptics had the most evidence of interaction with cannabis, followed by clobazam (CLB), warfarin, and tacrolimus. Generally, cannabis-drug interactions result in pharmacokinetic (PK) or pharmacodynamic (PD) changes. Therefore, careful monitoring should be performed to detect any unusual elevations in plasma levels. In addition, dose titrations or treatment withdrawal could help mitigate the adverse effects attributed to cannabis-drug interactions. Nevertheless, novel drugs are constantly emerging, and more research is needed to further identify potential interactions with cannabis.
    Matched MeSH terms: Drug Interactions*
  3. Ong CE, Teh LK, Ismail R
    Med J Malaysia, 2002 Jun;57(2):251-60.
    PMID: 24326665
    Drug interactions can cause iatrogenic disease. If concurrent medications are taken, the potential exists for a drug interaction to occur. Renewed interest in the topic interactions has been generated by the fatal interactions involving non-sedating histamine H-1 antagonists and the recent intriduction of two therapeutic agents, the selective serotonin reuptake inhibitors (SSRIs) and HIV protease inhibitors, for the treatment of depression and AIDS, respectively. These three therapeutic agents have been implicated in clinically significant drug interactions. The consequences of these interactions vary in clinical significance, extent, and effect. Some interactions are theoretical whereas others may lead to severe iatrogenic adverse experiences including lethal consequences.The purpose of this review is to alert the medical practioner to potential drug interactions that may occur when these drugs are prescribed to patients. The pharmacological basis and clinical signficance of these interactions are reviewed. The pharmacological mechanisms underlying these interactions are illustrative of those that may be involved for many other medications. Doctors should be aware of the potential pitfall that may occur when certain groups of drugs are prescribed with concurrent medications.
    Matched MeSH terms: Drug Interactions*
  4. Wang Y, Liu X, Dong L, Cheng KK, Lin C, Wang X, et al.
    Anal Chem, 2023 Apr 18;95(15):6203-6211.
    PMID: 37023366 DOI: 10.1021/acs.analchem.2c04603
    Drug combinations are commonly used to treat various diseases to achieve synergistic therapeutic effects or to alleviate drug resistance. Nevertheless, some drug combinations might lead to adverse effects, and thus, it is crucial to explore the mechanisms of drug interactions before clinical treatment. Generally, drug interactions have been studied using nonclinical pharmacokinetics, toxicology, and pharmacology. Here, we propose a complementary strategy based on metabolomics, which we call interaction metabolite set enrichment analysis, or iMSEA, to decipher drug interactions. First, a digraph-based heterogeneous network model was constructed to model the biological metabolic network based on the Kyoto Encyclopedia of Genes and Genomes (KEGG) database. Second, treatment-specific influences on all detected metabolites were calculated and propagated across the whole network model. Third, pathway activity was defined and enriched to quantify the influence of each treatment on the predefined functional metabolite sets, i.e., metabolic pathways. Finally, drug interactions were identified by comparing the pathway activity enriched by the drug combination treatments and the single drug treatments. A data set consisting of hepatocellular carcinoma (HCC) cells that were treated with oxaliplatin (OXA) and/or vitamin C (VC) was used to illustrate the effectiveness of the iMSEA strategy for evaluation of drug interactions. Performance evaluation using synthetic noise data was also performed to evaluate sensitivities and parameter settings for the iMSEA strategy. The iMSEA strategy highlighted synergistic effects of combined OXA and VC treatments including the alterations in the glycerophospholipid metabolism pathway and glycine, serine, and threonine metabolism pathway. This work provides an alternative method to reveal the mechanisms of drug combinations from the viewpoint of metabolomics.
    Matched MeSH terms: Drug Interactions
  5. Hammad MA, Tangiisuran B, Kharshid AM, Abdul-Aziz N, Hassan Y, Aziz NA, et al.
    J Pharm Bioallied Sci, 2017 Oct-Dec;9(4):221-228.
    PMID: 29456372 DOI: 10.4103/jpbs.JPBS_26_17
    Context: The literature of drug-drug interaction (DDI)-related uncontrolled causality, and preventability of DDI-induced UCG (HbA1c >7%) in outpatients glycemia (UCG) among outpatients with Type 2 diabetes mellitus is still limited.
    Aims: The aim of this study is to identify the prevalence, mechanism, severity, with Type 2 diabetes.
    Settings and Design: A cross-sectional study was conducted in Penang General Hospital.
    Methods: A computerized system for DDI checking was used to assess the severity and mechanism of DDIs. Drug interaction probability scale was used to evaluate the likelihood of DDIs. Preventability of DDIs has been determined by the instrument of Hallas. The UCG prevalence related to DDIs was further assessed.
    Statistical Analysis Used: SPSS 21.00 was used in this study.
    Results: From 425 outpatients with HbA1c% test, their mean age was 58.7 ± 12.8 years. Only 225 (52.9%) cases had controlled glycemia while 200 (47.1%) cases with UCG. They had multiple comorbidities, with a mean number of 3.8 ± 2.2/patient and often prescribed with multiple medications, with a mean number of 6.33 ± 4.67/patient. It has been detected that 86 DDIs causing UCG in 46 patients (23%) with range of (1 - 4) DDIs per patient. Drugs with DDI-induced UCG were as follows: diuretics (79%), salbutamol (9.2%), cortisones (5.8%), and others (6%). The majority of these DDIs were categorized as possible (77.9%) and preventable (37%).
    Conclusion: Nearly one-quarter of UCG was induced by DDIs; most of these DDIs are possible, and more than one-third are preventable. It was concluded that thiazide diuretics have the highest prevalence of DDI-related UCG.
    Study site: Endocrine clinic, Hospital Pulau Pinang, Malaysia
    Matched MeSH terms: Drug Interactions*
  6. Murtaza G, Khan MY, Azhar S, Khan SA, Khan TM
    Saudi Pharm J, 2016 Mar;24(2):220-5.
    PMID: 27013915 DOI: 10.1016/j.jsps.2015.03.009
    Drug-drug interactions (DDIs) may result in the alteration of therapeutic response. Sometimes they may increase the untoward effects of many drugs. Hospitalized cardiac patients need more attention regarding drug-drug interactions due to complexity of their disease and therapeutic regimen. This research was performed to find out types, prevalence and association between various predictors of potential drug-drug interactions (pDDIs) in the Department of Cardiology and to report common interactions. This study was performed in the hospitalized cardiac patients at Ayub Teaching Hospital, Abbottabad, Pakistan. Patient charts of 2342 patients were assessed for pDDIs using Micromedex® Drug Information. Logistic regression was applied to find predictors of pDDIs. The main outcome measure in the study was the association of the potential drug-drug interactions with various factors such as age, gender, polypharmacy, and hospital stay of the patients. We identified 53 interacting-combinations that were present in total 5109 pDDIs with median number of 02 pDDIs per patient. Overall, 91.6% patients had at least one pDDI; 86.3% were having at least one major pDDI, and 84.5% patients had at least one moderate pDDI. Among 5109 identified pDDIs, most were of moderate (55%) or major severity (45%); established (24.2%), theoretical (18.8%) or probable (57%) type of scientific evidence. Top 10 common pDDIs included 3 major and 7 moderate interactions. Results obtained by multivariate logistic regression revealed a significant association of the occurrence of pDDIs in patient with age of 60 years or more (p drugs (p drugs were at higher risk of pDDIs.
    Matched MeSH terms: Drug Interactions
  7. Koh KC
    Malays Fam Physician, 2010;5(2):77-82.
    PMID: 25606192 MyJurnal
    Careful drug history should be elicited from HIV infected patient on ART by the attending primary care physician in order to avoid potential adverse effects from drug-drug interactions. In conclusion, primary care physicians have a significant role in early diagnosis of HIV infected people, ensuring wider access to early ART, ensuring the welfare of health care workers attending to possible HIV positive patients and safe long term follow up of HIV positive patients needing medications for non-HIV related ailments.
    Matched MeSH terms: Drug Interactions
  8. Yan P, Tze UY, Jagadish PAR, Hon LK, Chowdhury LNS, Tao S, et al.
    Drug Metab Bioanal Lett, 2022;15(3):178-191.
    PMID: 36508274 DOI: 10.2174/1872312815666220707114744
    BACKGROUND: Agarwood tea derived from Aquilaria malaccensis Lamk is becoming an increasingly popular herbal drink that is said to have multiple health benefits. Co-administration of this tea and clinical used drugs is possible, but it increases the risk of drug-herb interactions.

    OBJECTIVE: This in vitro study investigated the inhibitory effects of agarwood tea aqueous extract on the eight major human drug-metabolising cytochrome P450 (CYP) enzyme activities.

    METHODS: High-throughput fluorescence-based Vivid® CYP450 screening kits were employed to obtain the enzyme activities before and after incubation with agarwood tea aqueous extract.

    RESULTS: Agarwood aqueous extract potently inhibited CYP2C9, CYP2D6, and CYP3A4 activities with Ki values of 5.1, 34.5, and 20.3μg/ml, respectively. The most likely inhibition mode responsible for these inhibitions was non-competitive inhibition. On the other hand, at 1000μg/ml, agarwood tea aqueous extract negligibly inhibited CYP1A2, CYP2B6, CYP2C19, CYP2E1, and CYP3A5 activities.

    CONCLUSION: These findings can be used to design additional in vitro investigations using clinical relevant drug substrates for CYP2C9, CYP2D6, and CYP3A4. Subsequently, future studies can be conducted to determine potential interactions between agarwood tea aqueous extract and CYP using in vivo models.

    Matched MeSH terms: Herb-Drug Interactions
  9. Chang CT, Teoh SL, Rajan P, Lee SWH
    Res Social Adm Pharm, 2023 Aug;19(8):1146-1156.
    PMID: 37277240 DOI: 10.1016/j.sapharm.2023.05.017
    BACKGROUND: Explicit potentially inappropriate medications (PIM) criteria are commonly used to identify and deprescribe potentially inappropriate prescriptions among older patients. Most of these criteria were developed specifically for the Western population, which might not be applicable in an Asian setting. The current study summarizes the methods and drug lists to identify PIM in older Asian people.

    METHODS: A systematic review of published and unpublished studies were carried out. Included studies described the development of explicit criteria for PIM use in older adults and provided a list of medications that should be considered inappropriate. PubMed, Medline, EMBASE, Cochrane CENTRAL, CINAHL, PsycINFO, and Scopus searches were conducted. The PIMs were analyzed according to the general conditions, disease-specific conditions, and drug-drug interaction classes. The qualities of the included studies were assessed using a nine-point evaluation tool. The kappa agreement index was used to evaluate the level of agreement between the identified explicit PIM tools.

    RESULTS: The search yielded 1206 articles, and 15 studies were included in our analysis. Thirteen criteria were identified in East Asia and two in South Asia. Twelve out of the 15 criteria were developed using the Delphi method. We identified 283 PIMs independent of medical conditions and 465 disease-specific PIMs. Antipsychotics were included in most of the criteria (14/15), followed by tricyclic antidepressants (TCAs) (13/15), antihistamines (13/15), sulfonylureas (12/15), benzodiazepines (11/15), and nonsteroidal anti-inflammatory drug (NSAIDs) (11/15). Only one study fulfilled all the quality components. There was a low kappa agreement (k = 0.230) between the included studies.

    CONCLUSION: This review included 15 explicit PIM criteria, which most listed antipsychotics, antidepressants, and antihistamines as potentially inappropriate. Healthcare professionals should exercise more caution when dealing with these medications among older patients. These results may help healthcare professionals in Asian nations to create regional standards for the discontinuation of potentially harmful drugs for elderly patients.

    Matched MeSH terms: Drug Interactions
  10. Zawiah M, Yousef AM, Khan AH, Al-Ashwal FY, Matar A, ALKhawaldeh B, et al.
    PLoS One, 2020;15(6):e0234779.
    PMID: 32555684 DOI: 10.1371/journal.pone.0234779
    BACKGROUND: Pharmacists have crucial role in providing drug information and medication counseling to patients. This survey aimed to benchmark the current knowledge of the pharmacists concerning food-drug interactions (FDIs) in Jordan.

    METHODS: A cross-sectional study was conducted in Amman, the capital and largest city of Jordan, using a validated questionnaire. It was distributed to pharmacists working in community and hospital pharmacies using a convenience sampling technique. Descriptive and inferential statistics were performed in this study.

    RESULTS: A total of 340 questionnaires distributed, 300 (88%) pharmacists responded. Over 50% of pharmacists claimed that they have sufficient knowledge regarding FDI. Virtually, the overall median (interquartile range) knowledge score was 18 (15-21), approximately 60%. The highest knowledge scores were for alcohol-drug interactions section (66.6%) followed by both common food-drug interactions and the timing of drug intake to food consumption sections with a score of (58.3%) for each, reflecting a suboptimal knowledge of FDIs among the pharmacists.

    CONCLUSION: Pharmacists had unsatisfactory knowledge about common FDIs, with no significant difference between hospital and community pharmacists. Therefore, more attention and efforts should be played to improve awareness about potential food-drug interactions.

    Matched MeSH terms: Food-Drug Interactions*
  11. Tan BH, Pan Y, Dong AN, Ong CE
    J Pharm Pharm Sci, 2017;20(1):319-328.
    PMID: 29145931 DOI: 10.18433/J3434R
    In vitro and in silico models of drug metabolism are utilized regularly in the drug research and development as tools for assessing pharmacokinetic variability and drug-drug interaction risk. The use of in vitro and in silico predictive approaches offers advantages including guiding rational design of clinical drug-drug interaction studies, minimization of human risk in the clinical trials, as well as cost and time savings due to lesser attrition during compound development process. This article gives a review of some of the current in vitro and in silico methods used to characterize cytochrome P450(CYP)-mediated drug metabolism for estimating pharmacokinetic variability and the magnitude of drug-drug interactions. Examples demonstrating the predictive applicability of specific in vitro and in silico approaches are described. Commonly encountered confounding factors and sources of bias and error in these approaches are presented. With the advent of technological advancement in high throughput screening and computer power, the in vitro and in silico methods are becoming more efficient and reliable and will continue to contribute to the process of drug discovery, development and ultimately safer and more effective pharmacotherapy. This article is open to POST-PUBLICATION REVIEW. Registered readers (see "For Readers") may comment by clicking on ABSTRACT on the issue's contents page.
    Matched MeSH terms: Drug Interactions*
  12. Rasool MF, Rehman AU, Khan I, Latif M, Ahmad I, Shakeel S, et al.
    PLoS One, 2023;18(1):e0276277.
    PMID: 36693042 DOI: 10.1371/journal.pone.0276277
    Patients suffering from chronic diseases are more likely to experience pDDIs due to older age, prolonged treatment, severe illness and greater number of prescribed drugs. The objective of the current study was to assess the prevalence of pDDIs and risk factors associated with occurrence of pDDIs in chronic disease patients attending outpatient clinics for regular check-ups. Patients suffering from diabetes, chronic obstructive pulmonary disease (COPD), stroke and osteoporosis were included in the study. This study was a cross sectional, observational, prospective study that included 337 patients from outpatient clinics of respiratory ward, cardiac ward and orthopedic ward of Nishter Hospital Multan, Pakistan. The mean number of interactions per patient was 1.68. A greater risk for occurrence of pDDI was associated with older age ≥ 60 years (OR = 1.95, 95% CI = 1.44-2.37, p<0.001); polypharmacy (≥ 5 drugs) (OR = 3.74, 95% CI 2.32-4.54, p<0.001); overburden (OR = 2.23, 95% CI = 1.64-3.16, p<0.01); CCI score (OR = 1.28, 95% CI = 1.04-1.84, p<0.001); multiple prescribers to one patient (OR = 1.18, 95% CI = 1.06-1.41, p<0.01); and trainee practitioner (OR = 1.09, 95% CI = 1.01-1.28, p<0.01). Old age, polypharmacy, overburden healthcare system, higher comorbidity index, multiple prescribers to one patient and trainee practitioner were associated with increased risk of occurrence of pDDIs in chronic disease patients.
    Matched MeSH terms: Drug Interactions*
  13. Khong JHC, Tuan Mahmood TM, Tan SL, Voo JYH, Wong SW
    PLoS One, 2024;19(7):e0304974.
    PMID: 38991042 DOI: 10.1371/journal.pone.0304974
    BACKGROUND: Food-drug interaction (FDI) is prevalent in our day-to-day life. Widely recognised as drug expert, pharmacists are responsible to provide patient education, including on FDI, to ensure optimum safety and efficacy of treatment. Most pharmacists have knowledge and experience regarding FDI to certain extent. However, the level of knowledge, attitude and practice (KAP) towards FDI among pharmacists were yet to elucidated for many countries, including for Malaysia.

    OBJECTIVE: This study aims to assess pharmacists' KAP on FDI, their inter-association, as well as association with sociodemographic characteristics in Sabah, Malaysia.

    METHODS & MATERIALS: A cross-sectional study was conducted from 1 to 31 May 2023, using online, self-administered Google Form questionnaire, involving 24 government hospitals and 113 government health clinics in Sabah.

    RESULTS: A total of 273 (or 35.5%) out of 768 pharmacists responded. Over two-third were female and serving government hospitals (79.6%). Mean score of KAP were 72.5 ± 14.3%, 93.2 ± 8.3% and 56.0 ± 16.7%, respectively, reflected good attitude but moderate knowledge and practice. Knowledge gaps identified include common medications such as paracetamol and metformin.Additionally, 28.2% respondents reported lack of FDI coverage during undergraduate, while merely 17.2% have received formal training on FDI after started working. Although 89.0% respondents agree that informing patients about possible FDIs is their responsibility, only 35.9% of the respondents usually or always practiced this. Such discrepancy maybe attributed to insufficient pharmacists' knowledge on FDI, where pharmacists with good level of knowledge have almost 2 times higher odd for good level of practice, compared to those with poor/moderate knowledge (odds ratio, OR: 1.92; 95% CI 1.02-3.61; p = 0.040) in this study.

    CONCLUSION: There are significant training gaps to be filled in. Pharmacist possessing good knowledge is a prerequisite for better pharmacy practice. Adequate education strategies covering FDI should be emphasised for all pharmacy undergraduates and practising pharmacists.

    Matched MeSH terms: Food-Drug Interactions*
  14. Koe XF, Tengku Muhammad TS, Chong AS, Wahab HA, Tan ML
    Food Sci Nutr, 2014 Sep;2(5):500-20.
    PMID: 25473508 DOI: 10.1002/fsn3.122
    A multiplex RT-qPCR was developed to examine CYP1A2, CYP2D6, and CYP3A4 induction properties of compounds from food and herbal sources. The induction of drug metabolizing enzymes is an important pharmacokinetic interaction with unique features in comparison with inhibition of metabolizing enzymes. Cytochrome induction can lead to serious drug-drug or drug-food interactions, especially if the coadministered drug plasma level is critical as it can reduce therapeutic effects and cause complications. Using this optimized multiplex RT-qPCR, cytochrome induction properties of andrographolide, curcumin, lycopene, bergamottin, and resveratrol were determined. Andrographolide, curcumin, and lycopene produced no significant induction effects on CYP1A2, CYP2D6, and CYP3A4. However, bergamottin appeared to be a significant in vitro CYP1A2 inducer starting from 5 to 50 μmol/L with induction ranging from 60 to 100-fold changes. On the other hand, resveratrol is a weak in vitro CYP1A2 inducer. Examining the cytochrome induction properties of food and herbal compounds help complement CYP inhibition studies and provide labeling and safety caution for such products.
    Matched MeSH terms: Food-Drug Interactions
  15. Manda VK, Dale OR, Awortwe C, Ali Z, Khan IA, Walker LA, et al.
    Front Pharmacol, 2014;5:178.
    PMID: 25152732 DOI: 10.3389/fphar.2014.00178
    Labisia pumila (Kacip Fatimah) is a popular herb in Malaysia that has been traditionally used in a number of women's health applications such as to improve libido, relieve postmenopausal symptoms, and to facilitate or hasten delivery in childbirth. In addition, the constituents of this plant have been reported to possess anticancer, antioxidant, and anti-inflammatory properties. Clinical studies have indicated that cytochrome P450s (CYPs), P-glycoprotein (P-gp), and Pregnane X receptor (PXR) are the three main modulators of drug-drug interactions which alter the absorption, distribution, and metabolism of drugs. Given the widespread use of Kacip Fatimah in dietary supplements, the current study focuses on determining the potential of its constituents to affect the activities of CYPs, P-gp, or PXR using in vitro assays which may provide useful information toward the risk of herb-drug interaction with concomitantly used drugs. Six compounds isolated from the roots of L. pumila (2 saponins and 4 alkyl phenols) were tested, in addition to the methanolic extract. The extract of L. pumila showed a significant time dependent inhibition (TDI) of CYP3A4, reversible inhibition of CYP2C9 and 2C19 and a weak inhibition of 1A2 and 2D6 as well as an inhibition of P-gp and rifampicin-induced PXR activation. The alkyl phenols inhibited CYP3A4 (TDI), CYP2C9, and 2C19 (reversible) while saponins inhibited P-gp and PXR. In conclusion, L. pumila and its constituents showed significant modulation of all three regulatory proteins (CYPs, P-gp, and PXR) suggesting a potential to alter the pharmacokinetic and pharmacodynamic properties of conventional drugs if used concomitantly.
    Matched MeSH terms: Herb-Drug Interactions
  16. Mösges R, Lee DL, Abong J, Siasoco B, Chow SK, Leong JL, et al.
    Asia Pac Allergy, 2016 Jan;6(1):56-66.
    PMID: 26844221 DOI: 10.5415/apallergy.2016.6.1.56
    The prevalence of allergic diseases is increasing globally, most particularly in middle- to low-income countries. This article examines the burden of allergic rhinitis and chronic urticaria in the Asia-Pacific region, unmet clinical needs, and the potential role of bilastine in the management of these conditions. An International Advisory Group meeting was convened in association with the Asian Pacific Society of Respirology Annual Congress in November 2014, followed by a literature review, and consensus-based outcomes from the meeting and literature review are described. Regional estimates of the prevalence of allergic rhinitis range from 10% to 50%, while little is known regarding the burden of urticaria in the Asia-Pacific region. A survey of allergy patients in the region identified fast, complete, and long-lasting symptom relief as the medication attributes most important to patients. International treatment guidelines for allergic rhinitis and urticaria advocate the first-line use of second-generation, no-sedating H1-antihistamines, such as bilastine, over their first-generation counterparts and a range of these agents are available to Asia-Pacific patients. The newer agents possess many of the properties of an "ideal" antihistamine (once daily administration, rapid and complete symptom relief, limited potential for drug-drug interactions, minimal side effects). The burgeoning prevalence of allergic diseases in the Asia-Pacific region and the uncontrolled symptoms that these patients experience demand a new antihistamine that offers the highest number of positive features according to the international guidelines.
    Matched MeSH terms: Drug Interactions
  17. Heng LY, Jusoh K, Ling CH, Idris M
    Bull Environ Contam Toxicol, 2004 Feb;72(2):373-9.
    PMID: 15106775
    Matched MeSH terms: Drug Interactions
  18. Ab Ghani NS, Emrizal R, Makmur H, Firdaus-Raih M
    Comput Struct Biotechnol J, 2020;18:2931-2944.
    PMID: 33101604 DOI: 10.1016/j.csbj.2020.10.013
    Structures of protein-drug-complexes provide an atomic level profile of drug-target interactions. In this work, the three-dimensional arrangements of amino acid side chains in known drug binding sites (substructures) were used to search for similarly arranged sites in SARS-CoV-2 protein structures in the Protein Data Bank for the potential repositioning of approved compounds. We were able to identify 22 target sites for the repositioning of 16 approved drug compounds as potential therapeutics for COVID-19. Using the same approach, we were also able to investigate the potentially promiscuous binding of the 16 compounds to off-target sites that could be implicated in toxicity and side effects that had not been provided by any previous studies. The investigations of binding properties in disease-related proteins derived from the comparison of amino acid substructure arrangements allows for effective mechanism driven decision making to rank and select only the compounds with the highest potential for success and safety to be prioritized for clinical trials or treatments. The intention of this work is not to explicitly identify candidate compounds but to present how an integrated drug repositioning and potential toxicity pipeline using side chain similarity searching algorithms are of great utility in epidemic scenarios involving novel pathogens. In the case of the COVID-19 pandemic caused by the SARS-CoV-2 virus, we demonstrate that the pipeline can identify candidate compounds quickly and sustainably in combination with associated risk factors derived from the analysis of potential off-target site binding by the compounds to be repurposed.
    Matched MeSH terms: Drug Interactions
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