<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>2224-5421</journal-id>
<journal-title><![CDATA[Revista Cubana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Cub Quim]]></abbrev-journal-title>
<issn>2224-5421</issn>
<publisher>
<publisher-name><![CDATA[Ediciones UO, Universidad de Oriente]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2224-54212023000300368</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Molecular docking of pseudopeptidic imidazoles as selective inhibitors against CYP51 enzyme]]></article-title>
<article-title xml:lang="es"><![CDATA[Acoplamiento molecular de imidazoles psudopeptídicos como inhibidores selectivos contra la enzima CYP51]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mederos-Nuñez]]></surname>
<given-names><![CDATA[Yonatan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ferrer-Serrano]]></surname>
<given-names><![CDATA[Armando]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Rosales-Rosabal]]></surname>
<given-names><![CDATA[Raidel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Joa-Acree]]></surname>
<given-names><![CDATA[Rebeca]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[García-López]]></surname>
<given-names><![CDATA[América]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Oriente Natural and Exact Sciences Faculty Department of Chemistry]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2023</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2023</year>
</pub-date>
<volume>35</volume>
<numero>3</numero>
<fpage>368</fpage>
<lpage>395</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212023000300368&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212023000300368&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212023000300368&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT P450 family, especially CYP51 protein, is a common target for the design of antifungal and antiprotozoal drugs. Designing new effective drugs against these pathogens is a necessity and a challenge for the scientific community. To this end, they are evaluated by molecular docking of five schemes of aryl-substituted imidazoles and pseudopeptic imidazoles against CYP51 proteins from different pathogens and against the similar human protein to estimate their selectivity. Once these calculations have been carried out, none of the compounds studied appears to be an effective inhibitor against CYP51-L.infantum. However, for all the remaining proteins lower normalized coupling scores are obtained, fundamentally for schemes 1 and 3. Given the geometry of the protein-linked complexes formed, schemes 2 and 4 appear to be more selective than schemes 1, 3 and 5. However, the highest estimated selectivity values are obtained for schemes 1 and 3 against CYP51-C.glabrata and for scheme 1 against CYP51-N.fowleri. In general, the direct relationship between the stability of the protein-ligated complex with the direct interaction of the ligand with the Fe2+ cation of the heme group, which provides stability to the union.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN La familia P450, y en especial la proteína CYP51, es blanco común para el diseño de fármacos antimicóticos y antiprotozoarios. Diseñar nuevos fármacos efectivos contra estos patógenos es una necesidad y un reto para la comunidad científica. Con este objetivo se evalúan mediante acoplamiento molecular de cinco esquemas de imidazoles arilsustituidos e imidazoles pseudopeptídicos contra proteínas CYP51 de distintos patógenos y contra la similar proteína humana para estimar su selectividad. Una vez realizado estos cálculos se arriba a que ninguno de los compuestos estudiados parece ser un inhibidor efectivo contra CYP51-L.infantum. Sin embargo, para todas las restantes proteínas se obtienen menores puntuaciones normalizadas del acoplamiento, fundamentalmente para los esquemas 1 y 3. Dada la geometría de los complejos proteína-ligado formados los esquemas 2 y 4 se muestran más selectivos que los esquemas 1, 3 y 5. Sin embargo, los mayores valores de selectividad estimada se obtienen para los esquemas 1 y 3 contra CYP51-C.glabrata y para el esquema 1 contra CYP51-N.fowleri. De manera general, se constata la relación directa entre la estabilidad del complejo proteína-ligado con la interacción directa del ligando con catión Fe2+ del grupo heme, la cual aporta estabilidad a la unión.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[molecular docking]]></kwd>
<kwd lng="en"><![CDATA[CYP51]]></kwd>
<kwd lng="en"><![CDATA[pseudopeptide imidazoles]]></kwd>
<kwd lng="en"><![CDATA[selectivity coefficient.]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento molecular; CYP51]]></kwd>
<kwd lng="es"><![CDATA[imidazoles pseudopeptídicos; índice de selectividad.]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[LEPESHEVA]]></surname>
<given-names><![CDATA[G. I.]]></given-names>
</name>
<name>
<surname><![CDATA[WATERMAN]]></surname>
<given-names><![CDATA[M. R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[CYP51&#8212;the omnipotent P450]]></article-title>
<source><![CDATA[Molecular and cellular endocrinology]]></source>
<year>2004</year>
<volume>215</volume>
<numero>1-2</numero>
<issue>1-2</issue>
<page-range>165-70</page-range></nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[LEPESHEVA]]></surname>
<given-names><![CDATA[G. I.]]></given-names>
</name>
<name>
<surname><![CDATA[HARGROVE]]></surname>
<given-names><![CDATA[T. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[KLESHCHENKO]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[NES]]></surname>
<given-names><![CDATA[W. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[CYP51: A major drug target in the cytochrome P450 superfamily]]></article-title>
<source><![CDATA[Lipids]]></source>
<year>2008</year>
<volume>43</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>1117-25</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[CHOI]]></surname>
<given-names><![CDATA[J. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[PODUST]]></surname>
<given-names><![CDATA[L. M.]]></given-names>
</name>
<name>
<surname><![CDATA[ROUSH]]></surname>
<given-names><![CDATA[W. R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Drug strategies targeting CYP51 in neglected tropical diseases]]></article-title>
<source><![CDATA[Chemical Reviews]]></source>
<year>2014</year>
<volume>114</volume>
<numero>22</numero>
<issue>22</issue>
<page-range>11242-71</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[HARGROVE]]></surname>
<given-names><![CDATA[T. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[KIM]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[SOEIRO]]></surname>
<given-names><![CDATA[M. D. N. C.]]></given-names>
</name>
<name>
<surname><![CDATA[DA SILVA]]></surname>
<given-names><![CDATA[C. F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[CYP51 structures and structure-based development of novel, pathogen-specific inhibitory scaffolds]]></article-title>
<source><![CDATA[International Journal for Parasitology: Drugs and Drug Resistance]]></source>
<year>2012</year>
<volume>2</volume>
<page-range>178-86</page-range></nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[WARRILOW]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[PRICE]]></surname>
<given-names><![CDATA[C. L.]]></given-names>
</name>
<name>
<surname><![CDATA[PARKER]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[ROLLEY]]></surname>
<given-names><![CDATA[N. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Azole antifungal sensitivity of sterol 14&#945;-demethylase (CYP51) and CYP5218 from Malassezia globosa]]></article-title>
<source><![CDATA[Scientific reports]]></source>
<year>2016</year>
<volume>6</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-10</page-range></nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[ZHANG]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[LI]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[LV]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[YAN]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The fungal CYP51s: Their functions, structures, related drug resistance, and inhibitors]]></article-title>
<source><![CDATA[Frontiers in microbiology]]></source>
<year>2019</year>
<volume>10</volume>
<page-range>691</page-range></nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[ZHANG]]></surname>
<given-names><![CDATA[H.-Z.]]></given-names>
</name>
<name>
<surname><![CDATA[GAN]]></surname>
<given-names><![CDATA[L.-L.]]></given-names>
</name>
<name>
<surname><![CDATA[WANG]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[ZHOU]]></surname>
<given-names><![CDATA[C.-H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[New progress in azole compounds as antimicrobial agents]]></article-title>
<source><![CDATA[Mini reviews in medicinal chemistry]]></source>
<year>2017</year>
<volume>17</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>122-66</page-range></nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[WARRILOW]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[PARKER]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[PRICE]]></surname>
<given-names><![CDATA[C. L.]]></given-names>
</name>
<name>
<surname><![CDATA[GARVEY]]></surname>
<given-names><![CDATA[E. P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The tetrazole VT-1161 is a potent inhibitor of Trichophyton rubrum through its inhibition of T. rubrum CYP51]]></article-title>
<source><![CDATA[Antimicrobial agents and chemotherapy]]></source>
<year>2017</year>
<volume>61</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>e00333-17</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[VERMA]]></surname>
<given-names><![CDATA[A. K.]]></given-names>
</name>
<name>
<surname><![CDATA[MAJID]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[HOSSAIN]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[AHMED]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Identification of 1, 2, 4-triazine and its derivatives against Lanosterol 14-demethylase (CYP51) property of Candida albicans: Influence on the development of new antifungal therapeutic strategies]]></article-title>
<source><![CDATA[Frontiers in medical technology]]></source>
<year>2022</year>
<numero>16</numero>
<issue>16</issue>
</nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[DOYLE]]></surname>
<given-names><![CDATA[P. S.]]></given-names>
</name>
<name>
<surname><![CDATA[CHEN]]></surname>
<given-names><![CDATA[C.-K.]]></given-names>
</name>
<name>
<surname><![CDATA[JOHNSTON]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[HOPKINS]]></surname>
<given-names><![CDATA[S. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A nonazole CYP51 inhibitor cures Chagas&#8217; disease in a mouse model of acute infection]]></article-title>
<source><![CDATA[Antimicrobial agents and chemotherapy]]></source>
<year>2010</year>
<volume>54</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>2480-8</page-range></nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[HASSAN]]></surname>
<given-names><![CDATA[E. A.]]></given-names>
</name>
<name>
<surname><![CDATA[SHEHADI]]></surname>
<given-names><![CDATA[I. A.]]></given-names>
</name>
<name>
<surname><![CDATA[ELMAGHRABY]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[MOSTAFA]]></surname>
<given-names><![CDATA[H. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Synthesis, molecular docking analysis and in vitro biological evaluation of some new heterocyclic scaffolds-based indole moiety as possible antimicrobial agents]]></article-title>
<source><![CDATA[Frontiers in molecular biosciences]]></source>
<year>2022</year>
<numero>1238</numero>
<issue>1238</issue>
</nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[COTUÁ]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[LLINÁS]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[COTES]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Virtual Screening Based on QSAR and Molecular Docking of Possible Inhibitors Targeting Chagas CYP51]]></article-title>
<source><![CDATA[Journal of Chemistry]]></source>
<year>2021</year>
<volume>2021</volume>
</nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[WARRILOW]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[PARKER]]></surname>
<given-names><![CDATA[J. E.]]></given-names>
</name>
<name>
<surname><![CDATA[KELLY]]></surname>
<given-names><![CDATA[D. E.]]></given-names>
</name>
<name>
<surname><![CDATA[KELLY]]></surname>
<given-names><![CDATA[S. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Azole affinity of sterol 14&#945;-demethylase (CYP51) enzymes from Candida albicans and Homo sapiens]]></article-title>
<source><![CDATA[Antimicrobial agents and chemotherapy]]></source>
<year>2013</year>
<volume>57</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>1352-60</page-range></nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[IRANNEJAD]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[EMAMI]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[MIRZAEI]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[HASHEMI]]></surname>
<given-names><![CDATA[S. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[In silico prediction of ATTAF-1 and ATTAF-2 selectivity towards human/fungal lanosterol 14&#945;-demethylase using molecular dynamic simulation and docking approaches]]></article-title>
<source><![CDATA[Informatics in Medicine Unlocked]]></source>
<year>2020</year>
<volume>20</volume>
<page-range>100366</page-range></nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[BERMAN]]></surname>
<given-names><![CDATA[H. M.]]></given-names>
</name>
<name>
<surname><![CDATA[BATTISTUZ]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[BHAT]]></surname>
<given-names><![CDATA[T. N.]]></given-names>
</name>
<name>
<surname><![CDATA[BLUHM]]></surname>
<given-names><![CDATA[W. F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The protein data bank]]></article-title>
<source><![CDATA[Acta Crystallographica Section D: Biological Crystallography]]></source>
<year>2002</year>
<volume>58</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>899-907</page-range></nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[O'BOYLE]]></surname>
<given-names><![CDATA[N. M.]]></given-names>
</name>
<name>
<surname><![CDATA[BANCK]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[JAMES]]></surname>
<given-names><![CDATA[C. A.]]></given-names>
</name>
<name>
<surname><![CDATA[MORLEY]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Open Babel: An open chemical toolbox]]></article-title>
<source><![CDATA[Journal of cheminformatics]]></source>
<year>2011</year>
<volume>3</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-14</page-range></nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[PETTERSEN]]></surname>
<given-names><![CDATA[E. F.]]></given-names>
</name>
<name>
<surname><![CDATA[GODDARD]]></surname>
<given-names><![CDATA[T. D.]]></given-names>
</name>
<name>
<surname><![CDATA[HUANG]]></surname>
<given-names><![CDATA[C. C.]]></given-names>
</name>
<name>
<surname><![CDATA[COUCH]]></surname>
<given-names><![CDATA[G. S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[UCSF Chimera&#8212;a visualization system for exploratory research and analysis]]></article-title>
<source><![CDATA[Journal of computational chemistry]]></source>
<year>2004</year>
<volume>25</volume>
<numero>13</numero>
<issue>13</issue>
<page-range>1605-12</page-range></nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[SOLIS-VASQUEZ]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[TILLACK]]></surname>
<given-names><![CDATA[A. F.]]></given-names>
</name>
<name>
<surname><![CDATA[SANTOS-MARTINS]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[KOCH]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking]]></article-title>
<source><![CDATA[Parallel Computing]]></source>
<year>2022</year>
<volume>109</volume>
<page-range>102861</page-range></nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[LASKOWSKI]]></surname>
<given-names><![CDATA[R. A.]]></given-names>
</name>
<name>
<surname><![CDATA[SWINDELLS]]></surname>
<given-names><![CDATA[M. B.]]></given-names>
</name>
</person-group>
<source><![CDATA[LigPlot+: multiple ligand-protein interaction diagrams for drug discovery]]></source>
<year>2011</year>
<publisher-name><![CDATA[ACS Publications]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[DA SILVA]]></surname>
<given-names><![CDATA[J. K. R.]]></given-names>
</name>
<name>
<surname><![CDATA[FIGUEIREDO]]></surname>
<given-names><![CDATA[P. L. B.]]></given-names>
</name>
<name>
<surname><![CDATA[BYLER]]></surname>
<given-names><![CDATA[K. G.]]></given-names>
</name>
<name>
<surname><![CDATA[SETZER]]></surname>
<given-names><![CDATA[W. N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Essential oils as antiviral agents, potential of essential oils to treat SARS-CoV-2 infection: An in-silico investigation]]></article-title>
<source><![CDATA[International journal of molecular sciences]]></source>
<year>2020</year>
<volume>21</volume>
<numero>10</numero>
<issue>10</issue>
<page-range>3426</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[BELL]]></surname>
<given-names><![CDATA[E. W.]]></given-names>
</name>
<name>
<surname><![CDATA[ZHANG]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism]]></article-title>
<source><![CDATA[Journal of cheminformatics]]></source>
<year>2019</year>
<volume>11</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-9</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[ARBA]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[IHSAN]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[TJAHJONO]]></surname>
<given-names><![CDATA[D. H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[In silico study of porphyrin-anthraquinone hybrids as CDK2 inhibitor]]></article-title>
<source><![CDATA[Computational Biology and Chemistry]]></source>
<year>2017</year>
<volume>67</volume>
<page-range>9-14</page-range></nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[VARGAS]]></surname>
<given-names><![CDATA[J. A. R.]]></given-names>
</name>
<name>
<surname><![CDATA[LOPEZ]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[PIÑOL]]></surname>
<given-names><![CDATA[M. C.]]></given-names>
</name>
<name>
<surname><![CDATA[FROEYEN]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular docking study on the interaction between 2-substituted-4, 5-difuryl Imidazoles with different Protein Target for antileishmanial activity]]></article-title>
<source><![CDATA[Journal of Applied Pharmaceutical Science]]></source>
<year>2018</year>
<volume>8</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>014-22</page-range></nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[HEVENER]]></surname>
<given-names><![CDATA[K. E.]]></given-names>
</name>
<name>
<surname><![CDATA[ZHAO]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[BALL]]></surname>
<given-names><![CDATA[D. M.]]></given-names>
</name>
<name>
<surname><![CDATA[BABAOGLU]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase]]></article-title>
<source><![CDATA[J Chem Inf Model]]></source>
<year>2009</year>
<volume>49</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>444-60</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[ZINAD]]></surname>
<given-names><![CDATA[D. S.]]></given-names>
</name>
<name>
<surname><![CDATA[MAHAL]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[SISWODIHARDJO]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[PRATAMA]]></surname>
<given-names><![CDATA[M. R. F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives]]></article-title>
<source><![CDATA[Egyptian Journal of Chemistry]]></source>
<year>2021</year>
<volume>64</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>93-105</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
