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Article ; Online: In search of novel inhibitors of anti-cancer drug target fibroblast growth factor receptors

A M U B Mahfuz / Md. Arif Khan / Suvro Biswas / Shamima Afrose / Shafi Mahmud / Newaz Mohammed Bahadur / Firoz Ahmed

Arabian Journal of Chemistry, Vol 15, Iss 7, Pp 103882- (2022)

Insights from virtual screening, molecular docking, and molecular dynamics

2022

Abstract: Fibroblast growth factor receptors (FGFR) are an essential player in oncogenesis and tumor progression. LY2874455 was identified as a pan-FGFR inhibitor and has gone through phase I clinical trial. In the current study, virtual screening was conducted ... ...

Abstract	Fibroblast growth factor receptors (FGFR) are an essential player in oncogenesis and tumor progression. LY2874455 was identified as a pan-FGFR inhibitor and has gone through phase I clinical trial. In the current study, virtual screening was conducted against the PubChem database using a pharmacophore model generated from the crystal structure of FGFR4 inhibited by LY2874455. PubChem 137300327 was identified as the most suitable compound from this screening. Later, molecular docking and molecular dynamics studies conducted with FGFRs corroborated the initial finding. Analysis of ADMET properties disclosed that LY2874455 and PubChem 137300327 share alike properties. Our study suggests that PubChem 137300327 is a potential pan-FGFR inhibitor and can be exploited to treat different cancers following validation in proper wet-lab experiments and study in animal cancer models. This compound also follows Lipinski’s rules and can be used as a lead compound to synthesize more effective anticancer compounds.
Keywords	Fibroblast growth factor receptor ; FGFR ; Anti-cancer drug ; Chemotherapy ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2022-07-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: In silico molecular docking and ADME/T analysis of Quercetin compound with its evaluation of broad-spectrum therapeutic potential against particular diseases

Md Mahmudul Hasan / Zidan Khan / Mohammed Salahuddin Chowdhury / Md Arif Khan / Mohammad Ali Moni / Md Habibur Rahman

Informatics in Medicine Unlocked, Vol 29, Iss , Pp 100894- (2022)

2022

Abstract: Progression in computational research has made it possible for the in silico methods to offer epochal benefits to both regulatory needs and the pharmaceutical industry to assess the safety profile. Myriad amounts of flavonoids are present in the human ... ...

Abstract	Progression in computational research has made it possible for the in silico methods to offer epochal benefits to both regulatory needs and the pharmaceutical industry to assess the safety profile. Myriad amounts of flavonoids are present in the human diet. They showed potential therapeutic effects against a wide range of illnesses. One of the most ubiquitously distributed and extensively studied flavonoids is flavonol Quercetin (Quercetin). The current study aspires to reveal Quercetin as a potent inhibitor against Tuberculosis, Malaria, Inflammatory diseases, Breast cancer, Obesity, and Alzheimer's disease in analogy to the standard drugs of each disease. A molecular docking study of Quercetin with specific proteins associated with the diseases was done using Schrodinger Maestro (v11.1) software. The QikProp module of Schrodinger Maestro was used for ADME prediction, and the admetSAR online database evaluated the toxicity of the ligand. Molecular docking results also showed higher scores than commercially available standard drugs. Moreover, ADME properties of Quercetin are delineated with no carcinogenicity and mutagenicity along with lower rat acute toxicity & acceptable oral acute toxicity level. Quercetin possessed higher scores (−9.00, −6.36, −8.53, −7.28, −7.89, −6.68 kcal/mol) as Anti-tuberculosis, Anti-malarial, Anti-inflammatory, Antineoplastic (Breast –cancer), Anti-obesity and Anti-Alzheimers drugs, respectively when compared to the standard drugs. Therefore, from the docking score, we can conclude that Quercetin can be a more potent inhibitory potential agent against selected diseases than the drugs available in the market. However, congenial clinical and empirical studies are required to explicit Quercetin as an effectual candidate drug with equitable treatment of the above-referred diseases.
Keywords	Insilico study ; Molecular docking ; ADME/T analysis ; Quercetin ; Diseases ; Computer applications to medicine. Medical informatics ; R858-859.7
Subject code	610
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: In-silico prediction of highly promising natural fungicides against the destructive blast fungus Magnaporthe oryzae

Md Abdullah Al Mamun Khan / Asif Ahsan / Md Arif Khan / Jannatul Maowa Sanjana / Suvro Biswas / Md Abu Saleh / Dipali Rani Gupta / M. Nazmul Hoque / Tahsin Islam Sakif / Md Masuder Rahman / Tofazzal Islam

Heliyon, Vol 9, Iss 4, Pp e15113- (2023)

2023

Abstract: Magnaporthe oryzae causes destructive blast disease in more than 50 species of the major cereal crops rice, wheat and maize and destroys food of millions of people worldwide. Application of synthetic chemical fungicides are environmentally hazardous and ... ...

Abstract	Magnaporthe oryzae causes destructive blast disease in more than 50 species of the major cereal crops rice, wheat and maize and destroys food of millions of people worldwide. Application of synthetic chemical fungicides are environmentally hazardous and unreliable in controlling M. oryzae. Conversely, naturally occurring biofungicides with multiple modes of actions are needed to be discovered for combatting the blast fungus. To find the effective biofungicides, we performed molecular docking study of some potential antifungal natural compounds targeting two proteins including a single-stranded DNA binding protein MoSub1 (4AGH), and an effector protein AVR-Pik (5E9G) of M. oryzae that regulates transcription in fungus and/or suppresses the host cell immunity. The thirty-nine natural compounds previously shown to inhibit M. oryzae growth and reproduction were put under molecular docking against these two proteins followed by simulation, free energy, and interaction analysis of protein-ligand complexes. The virtual screening revealed that two alkaloidal metabolites, camptothecin and GKK1032A2 showed excellent binding energy with any of these target proteins compared to reference commercial fungicides, azoxystrobin and strobilurin. Of the detected compounds, GKK1032A2 bound to both target proteins of M. oryzae. Both compounds showed excellent bioactivity scores as compared to the reference fungicides. Results of our computational biological study suggest that both camptothecin and GKK1032A2 are potential fungicides that could also be considered as lead compounds to design novel fungicides against the blast fungus. Furthermore, the GKK1032A2 acted as a multi-site mode of action fungicide against M. oryzae.
Keywords	Molecular docking ; Antifungal metabolites ; ssDNA ; Protein ; Magnaporthe oryzae ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
Subject code	540
Language	English
Publishing date	2023-04-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Immunoinformatics aided-design of novel multi-epitope based peptide vaccine against Hendra henipavirus through proteome exploration

Mohammad Imran Hossan / Afrin Sultana Chowdhury / Mohammad Uzzal Hossain / Md Arif Khan / Tousif Bin Mahmood / Shagufta Mizan

Informatics in Medicine Unlocked, Vol 25, Iss , Pp 100678- (2021)

2021

Abstract: Hendra henipavirus (HeV) is an emerging zoonotic bat-borne paramyxovirus that is capable of causing severe public health complications in humans. It promotes both respiratory and neurological disorders in humans as well as in horses. Currently, there are ...

Abstract	Hendra henipavirus (HeV) is an emerging zoonotic bat-borne paramyxovirus that is capable of causing severe public health complications in humans. It promotes both respiratory and neurological disorders in humans as well as in horses. Currently, there are no therapeutics or vaccines available against the deadly HeV. We aimed to design a potent and novel prophylactic chimeric vaccine against HeV through an immunoinformatics approach. A proteome-wide screening was performed to identify the antigenic proteins followed by cytotoxic T-lymphocyte (CTL), linear B-lymphocyte (LBL), and helper T-lymphocyte (HTL) epitopes identification, conservancy analysis, population coverage, molecular docking and in silico simulation of both cellular and humoral immune response. A total of 17 T and B-cell epitopes (7 CTL, 5 HTL, and 5 LBL) were identified for vaccine design from the highest antigenic proteins, namely glycoprotein, fusion protein, and nucleoprotein. The proposed vaccine was found to be highly immunogenic, antigenic, non-toxic, non-allergenic, and stable, and could be efficient against HeV. Moreover, disulfide engineering and codon adaptation were employed to escalate stability and efficient expression in E. coli. Molecular docking and dynamics simulation analysis revealed the stability and strong affinity of the proposed vaccine towards the TL4 receptor. The immune simulation data confirmed elevated response of both B and T-cells against the vaccine subunit. The designed vaccine according to our in silico data is potent enough to elucidate substantial immune response and therefore can be considered as a potential immunogenic agent to control HeV infection. However, further experimental validation and clinical trials are required to confirm its efficacy and safety.
Keywords	Hendra henipavirus ; Multi-epitope vaccine ; Immunoinformatics ; Dynamics simulation ; Computer applications to medicine. Medical informatics ; R858-859.7
Subject code	006
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Identification of deleterious single nucleotide polymorphism (SNP)s in the human TBX5 gene & prediction of their structural & functional consequences

A.M.U.B. Mahfuz / Md. Arif Khan / Promita Deb / Sharmin Jahan Ansary / Rownak Jahan

Biochemistry and Biophysics Reports, Vol 28, Iss , Pp 101179- (2021)

An in silico approach

2021

Abstract: T-box transcription factor 5 gene (TBX5) encodes the transcription factor TBX5, which plays a crucial role in the development of heart and upper limbs. Damaging single nucleotide variants in this gene alter the protein structure, disturb the functions of ...

Abstract	T-box transcription factor 5 gene (TBX5) encodes the transcription factor TBX5, which plays a crucial role in the development of heart and upper limbs. Damaging single nucleotide variants in this gene alter the protein structure, disturb the functions of TBX5, and ultimately cause Holt-Oram Syndrome (HOS). By analyzing the available single nucleotide polymorphism information in the dbSNP database, this study was designed to identify the most deleterious TBX5 SNPs through in silico approaches and predict their structural and functional consequences.Fifty-eight missense substitutions were found damaging by sequence homology-based tools: SIFT and PROVEAN, and structure homology-based tool PolyPhen-2. Various disease association meta-predictors further scrutinized these SNPs. Additionally, conservation profile of the amino acid residues, their surface accessibility, stability, and structural integrity of the native protein upon mutations were assessed. From these analyses, finally 5 SNPs were detected as the most damaging ones: [rs1565941579 (P85S), rs1269970792 (W121R), rs772248871 (V153D), rs769113870 (E208D), and rs1318021626 (I222N)]. Analyses of stop-lost, nonsense, UTR, and splice site SNPs were also conducted.Through integrative bioinformatics analyses, this study has identified the SNPs that are deleterious to the TBX5 protein structure and have the potential to cause HOS. Further wet-lab experiments can validate these findings.
Keywords	TBX5 ; SNP ; Mutation ; Holt-oram syndrome ; Congenital heart disease ; Biology (General) ; QH301-705.5 ; Biochemistry ; QD415-436
Subject code	500 ; 572
Language	English
Publishing date	2021-12-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Highly potent natural fungicides identified in silico against the cereal killer fungus Magnaporthe oryzae

Md. Arif Khan / Md. Abdullah Al Mamun Khan / A. M. U. B. Mahfuz / Jannatul Maowa Sanjana / Asif Ahsan / Dipali Rani Gupta / M. Nazmul Hoque / Tofazzal Islam

Scientific Reports, Vol 12, Iss 1, Pp 1-

2022 Volume 16

Abstract: Abstract Magnaporthe oryzae is one of the most notorious fungal pathogens that causes blast disease in cereals, and results in enormous loss of grain production. Many chemical fungicides are being used to control the pathogen but none of them are fully ... ...

Abstract	Abstract Magnaporthe oryzae is one of the most notorious fungal pathogens that causes blast disease in cereals, and results in enormous loss of grain production. Many chemical fungicides are being used to control the pathogen but none of them are fully effective in controlling blast disease. Therefore, there is a demand for the discovery of a new natural biofungicide to manage the blast disease efficiently. A large number of new natural products showed inhibitory activities against M. oryzae in vitro. To find out effective biofungicides, we performed in silico molecular docking analysis of some of the potent natural compounds targeting four enzymes namely, scytalone dehydratase, SDH1 (PDB ID:1STD), trihydroxynaphthalene reductase, 3HNR (PDB ID:1YBV), trehalose-6-phosphate synthase, Tps1 (PDB ID:6JBI) and isocitrate lyase, ICL1 (PDB ID:5E9G) of M. oryzae fungus that regulate melanin biosynthesis and/or appresorium formation. Thirty-nine natural compounds that were previously reported to inhibit the growth of M. oryzae were subjected to rigid and flexible molecular docking against aforementioned enzymes followed by molecular dynamic simulation. The results of virtual screening showed that out of 39, eight compounds showed good binding energy with any one of the target enzymes as compared to reference commercial fungicides, azoxystrobin and strobilurin. Among the compounds, camptothecin, GKK1032A2 and chaetoviridin-A bind with more than one target enzymes of M. oryzae. All of the compounds except tricyclazole showed good bioactivity score. Taken together, our results suggest that all of the eight compounds have the potential to develop new fungicides, and remarkably, camptothecin, GKK1032A2 and chaetoviridin-A could act as multi-site mode of action fungicides against the blast fungus M. oryzae.
Keywords	Medicine ; R ; Science ; Q
Subject code	540
Language	English
Publishing date	2022-11-01T00:00:00Z
Publisher	Nature Portfolio
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: In silico analysis of ciprofloxacin analogs as inhibitors of DNA gyrase of Staphylococcus aureus

Md. Rakhibul Hasan / Surid Mohammad Chowdhury / Md. Abdul Aziz / Asif Shahriar / Hossain Ahmed / Md. Arif Khan / Shafi Mahmud / Talha Bin Emran

Informatics in Medicine Unlocked, Vol 26, Iss , Pp 100748- (2021)

2021

Abstract: In this in silico study, thirty-five ciprofloxacin analogs were docked to the active site of DNA gyrase, the prime target of ciprofloxacin type antibiotics. Prior to docking all the structures were optimized using MM2 force field parameters. The study ... ...

Abstract	In this in silico study, thirty-five ciprofloxacin analogs were docked to the active site of DNA gyrase, the prime target of ciprofloxacin type antibiotics. Prior to docking all the structures were optimized using MM2 force field parameters. The study revealed that five candidates, namely 6MePQ_3, 6MePQ_11, A6MePQ_3, HPQ_11, and PQ_7, exhibited promising binding to DNA gyrase. Upon analysis of the ligand-receptor complex, it is also divulged that this binding has been stabilized by the interaction between different neutral, nonpolar, aromatic amino-acid residues of DNA gyrase and the ciprofloxacin analogs. Moreover, the interaction between ciprofloxacin analogs and DNA gyrase was mainly governed by hydrophobic interactions and, to a lesser extent, hydrogen bonds. Halogen bonds, electrostatic interactions, and other types of interactions were almost absent in all cases. Molecular dynamic simulation was performed to recognize the structural variations and the complexes' stability of suggested ligands. This study indicates that 6MePQ_3 forms a stable drug-protein complex. On the other site, Pharmacokinetic filtering done using SwissADME server, reveals that 6MePQ_3 is well absorbed from the GI tract, does not cross BBB and is not a P-gp substrate. But it is possible to check and confirm its all “in silico” pharmacodynamics and pharmacokinetics characteristics in real life by synthesis and subsequent analysis of this ligand.
Keywords	Antibiotic resistance ; Ciprofloxacin ; DNA gyrase ; Molecular docking ; Molecular dynamic simulation ; Computer applications to medicine. Medical informatics ; R858-859.7
Subject code	612 ; 540
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Antiviral peptides against the main protease of SARS-CoV-2

Shafi Mahmud / Suvro Biswas / Gobindo Kumar Paul / Mohasana Akter Mita / Shamima Afrose / Md. Robiul Hasan / Mst. Sharmin Sultana Shimu / Mohammad Abu Raihan Uddin / Md. Salah Uddin / Shahriar Zaman / K.M. Kaderi Kibria / Md. Arif Khan / Talha Bin Emran / Md. Abu Saleh

Arabian Journal of Chemistry, Vol 14, Iss 9, Pp 103315- (2021)

A molecular docking and dynamics study

2021

Abstract: The recent coronavirus outbreak has changed the world’s economy and health sectors due to the high mortality and transmission rates. Because the development of new effective vaccines or treatments against the virus can take time, an urgent need exists ... ...

Abstract	The recent coronavirus outbreak has changed the world’s economy and health sectors due to the high mortality and transmission rates. Because the development of new effective vaccines or treatments against the virus can take time, an urgent need exists for the rapid development and design of new drug candidates to combat this pathogen. Here, we obtained antiviral peptides obtained from the data repository of antimicrobial peptides (DRAMP) and screened their predicted tertiary structures for the ability to inhibit the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) using multiple combinatorial docking programs, including PatchDock, FireDock, and ClusPro. The four best peptides, DRAMP00877, DRAMP02333, DRAMP02669, and DRAMP03804, had binding energies of −1125.3, −1084.5, −1005.2, and −924.2 Kcal/mol, respectively, as determined using ClusPro, and binding energies of −55.37, −50.96, −49.25, −54.81 Kcal/mol, respectively, as determined using FireDock, which were better binding energy values than observed for other peptide molecules. These peptides were found to bind with the active cavity of the SARS-CoV-2 main protease; at Glu166, Cys145, Asn142, Phe140, and Met165, in addition to the substrate-binding sites, Domain 2 and Domain 3, whereas fewer interactions were observed with Domain 1. The docking studies were further confirmed by a molecular dynamics simulation study, in which several descriptors, including the root-mean-square difference (RMSD), root-mean-square fluctuation (RMSF), solvent-accessible surface area (SASA), radius of gyration (Rg), and hydrogen bond formation, confirmed the stable nature of the peptide–main protease complexes. Toxicity and allergenicity studies confirmed the non-allergenic nature of the peptides. This present study suggests that these identified antiviral peptide molecules might inhibit the main protease of SARS-CoV-2, although further wet-lab experiments remain necessary to verify these findings.
Keywords	SARS-CoV-2 ; Peptide ; Peptide–protein docking ; Molecular dynamics ; Lead identification ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2021-09-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Identification of putative drug targets in Vancomycin-resistant Staphylococcus aureus (VRSA) using computer aided protein data analysis

Hasan, Md. Anayet / Afrin Sultana Chowdhury / Md. Arif Khan / Md. Habibul Hasan Mazumder / Tahmina Sharmin

Gene. 2016 Jan. 01, v. 575, no. 1

2016

Abstract: Vancomycin-resistant Staphylococcus aureus (VRSA) is a Gram-positive, facultative aerobic bacterium which is evolved from the extensive exposure of Vancomycin to Methicillin resistant S. aureus (MRSA) that had become the most common cause of hospital and ...

Abstract	Vancomycin-resistant Staphylococcus aureus (VRSA) is a Gram-positive, facultative aerobic bacterium which is evolved from the extensive exposure of Vancomycin to Methicillin resistant S. aureus (MRSA) that had become the most common cause of hospital and community-acquired infections. Due to the emergence of different antibiotic resistance strains, there is an exigency to develop novel drug targets to address the provocation of multidrug-resistant bacteria. In this study, in-silico genome subtraction methodology was used to design potential and pathogen specific drug targets against VRSA. Our study divulged 1987 proteins from the proteome of 34,549 proteins, which have no homologues in human genome after sequential analysis through CD-HIT and BLASTp. The high stringency analysis of the remaining proteins against database of essential genes (DEG) resulted in 169 proteins which are essential for S. aureus. Metabolic pathway analysis of human host and pathogen by KAAS at the KEGG server sorted out 19 proteins involved in unique metabolic pathways. 26 human non-homologous membrane-bound essential proteins including 4 which were also involved in unique metabolic pathway were deduced through PSORTb, CELLO v.2.5, ngLOC. Functional classification of uncharacterized proteins through SVMprot derived 7 human non-homologous membrane-bound hypothetical essential proteins. Study of potential drug target against Drug Bank revealed pbpA-penicillin-binding protein 1 and hypothetical protein MQW_01796 as the best drug target candidate. 2D structure was predicted by PRED-TMBB, 3D structure and functional analysis was also performed. Protein–protein interaction network of potential drug target proteins was analyzed by using STRING. The identified drug targets are expected to have great potential for designing novel drugs against VRSA infections and further screening of the compounds against these new targets may result in the discovery of novel therapeutic compounds that can be effective against Vancomycin resistant S. aureus.
Keywords	aerobes ; antibiotic resistance ; bacteria ; biochemical pathways ; computers ; databases ; drugs ; essential genes ; hospitals ; humans ; methicillin-resistant Staphylococcus aureus ; multiple drug resistance ; pathogens ; protein-protein interactions ; proteins ; proteome ; screening ; vancomycin
Language	English
Dates of publication	2016-0101
Size	p. 132-143.
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	391792-7
ISSN	1879-0038 ; 0378-1119
ISSN (online)	1879-0038
ISSN	0378-1119
DOI	10.1016/j.gene.2015.08.044
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Screening of Potent Phytochemical Inhibitors Against SARS-CoV-2 Main Protease

Shafi Mahmud / Md. Robiul Hasan / Suvro Biswas / Gobindo Kumar Paul / Shamima Afrose / Mohsana Akter Mita / Mst. Sharmin Sultana Shimu / Maria Meha Promi / Umme Hani / Mohamed Rahamathulla / Md. Arif Khan / Shahriar Zaman / Md. Salah Uddin / Mohammed Rahmatullah / Rownak Jahan / Ali M. Alqahtani / Md. Abu Saleh / Talha Bin Emran

Frontiers in Bioinformatics, Vol

An Integrative Computational Approach

2021 Volume 1

Abstract: Coronavirus disease 2019 (COVID-19) is a potentially lethal and devastating disease that has quickly become a public health threat worldwide. Due to its high transmission rate, many countries were forced to implement lockdown protocols, wreaking havoc on ...

Abstract	Coronavirus disease 2019 (COVID-19) is a potentially lethal and devastating disease that has quickly become a public health threat worldwide. Due to its high transmission rate, many countries were forced to implement lockdown protocols, wreaking havoc on the global economy and the medical crisis. The main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative virus for COVID-19, represent an effective target for the development of a new drug/vaccine because it is well-conserved and plays a vital role in viral replication. Mpro inhibition can stop the replication, transcription as well as recombination of SARS-CoV-2 after the infection and thus can halt the formation of virus particles, making Mpro a viable therapeutic target. Here, we constructed a phytochemical dataset based on a rigorous literature review and explored the probability that various phytochemicals will bind with the main protease using a molecular docking approach. The top three hit compounds, medicagol, faradiol, and flavanthrin, had binding scores of −8.3, −8.6, and −8.8 kcal/mol, respectively, in the docking analysis. These three compounds bind to the active groove, consisting of His41, Cys45, Met165, Met49, Gln189, Thr24, and Thr190, resulting in main protease inhibition. Moreover, the multiple descriptors from the molecular dynamics simulation, including the root-mean-square deviation, root-mean-square fluctuation, solvent-accessible surface area, radius of gyration, and hydrogen bond analysis, confirmed the stable nature of the docked complexes. In addition, absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis confirmed a lack of toxicity or carcinogenicity for the screened compounds. Our computational analysis may contribute toward the design of an effective drug against the main protease of SARS-CoV-2.
Keywords	phytochemicals ; SARS-CoV-2 ; molecular docking ; admet ; molecular dynamics ; Computer applications to medicine. Medical informatics ; R858-859.7
Subject code	540
Language	English
Publishing date	2021-10-01T00:00:00Z
Publisher	Frontiers Media S.A.
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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