Molecular docking and anticancer activity determination of 5,10-dihydro-7,8-dimethyl alloxazine derived from lumichrome of riboflavin

2021 ◽  
Vol 20 (1) ◽  
pp. 81-88
Author(s):  
Shafia Farhana Etu ◽  
M. Alamgir Hossain ◽  
Abu Shara Shamsur Rouf ◽  
Ali Alqahtani ◽  
Nazmul Qais
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Acute Lymphoblastic Leukemia ◽  
Cancer Patients ◽  
Lymphoblastic Leukemia ◽  
Docking Study ◽  
Physicochemical Characteristics ◽  
Drug Candidate ◽  
Molecular Docking Study

 Cancer is accountable for the demise of numerous lives worldwide annually. In this research a derivative of lumichrome, 5,10-dihydro-7,8-dimethyl alloxazine was assessed for its anticancer property through docking study. It was appraised after performing molecular docking study of the 5,10-dihydro-7,8-dimethyl alloxazine, there was a strong interaction between multiple oncogenic target proteins like CDK2/CCNE2 (–8.5 kcal/mol), TDP2 (–8 kcal/mol), NAD-SIRT2 (–10.9 kcal/mol) and lung cancer and acute lymphoblastic leukemia (ALL). Additionally, according to ADMET analysis, the synthesized compound 5,10-dihydro-7,8-dimethyl alloxazine also has good physicochemical characteristics to be a drug candidate. Consequently, these verdicts will assist the development of a novel anti-lung cancer and anti-leukemic agent which will eventually improve the endurance of cancer patients.

scholarly journals NATURAL ISOTHIOCYANATE ANTI-MALARIA: MOLECULAR DOCKING, PHYSICOCHEMICAL, ADME, TOXICITY AND SYNTHETIC ACCESSIBILITY STUDY OF EUGENOL AND CINNAMALDEHYDE

2021 ◽  
pp. 82-88
Author(s):  
LUCY ARIANIE ◽  
WIDODO ◽  
ELVINA DHIAUL IFTITAH ◽  
WARSITO
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Drug Candidate ◽  
Molecular Docking Study ◽  
Docking Method ◽  
Synthetic Accessibility ◽  
Medium Risk ◽  
Moringa Oleifera Leaves ◽  
Molecular Docking Method

Objective: This study aims to evaluate novel compounds of isothiocyanate (ITC) based on eugenol and cinnamaldehyde derivatives as the drug candidate of Plasmodium falciparum anti-malaria using in silico method, physicochemical, pharmacokinetics, toxicity, and synthetic accessibility prediction. This present study also describes molecular docking and pharmacoinformatics of natural ITC in Moringa oleifera leaves. Methods: A series of novel ITC compounds (3, 5, and 6) were designed and analyzed with a series of natural ITC compounds (7, 8, 9, 10) for P. falciparum anti-malaria. This research is descriptive qualitative and uses the reverse molecular docking method, proving the biological activity of compounds theoretically using software and database information. Results: Molecular docking study showed that compound 6 exhibits binding affinity (-5.3 Kcal/mol) on Van der Waals interaction with the residual active site (His159, Cys25) of cysteine protease. All designed ITC compounds are obeyed the Lipinski and Veber Rule, have a well-brain penetrant character and have a medium risk for mutagenic, tumorigenic, and reproductive prediction. They are also in the simple rate of synthetic accessibility (SA) estimation. In regards to natural ITCs, they all have better assay characteristics except the SA. Conclusion: Molecular docking, physicochemical, pharmacokinetic, and toxicity studies show that methyl eugenol isothiocyanate and cinnamaldehyde isothiocyanate are promising anti-malaria compounds. Substituents of hydroxy, acetate and tetrahydropyran groups in the building block ring are suggested for better in silico profiles enhancement.

scholarly journals Molecular Docking Study of Quercetein Analogues for Treating Tumours

2019 ◽  
Vol 12 (4) ◽  
pp. 30-34
Author(s):  
S. Gejalakshmi ◽  
N. Harikrishnan
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Structural Diversity ◽  
Docking Study ◽  
Therapeutic Agents ◽  
Drug Candidate ◽  
Molecular Docking Study ◽  
Drug Candidates ◽  
Drug Compounds ◽  
Scientific Task

Drug discovery leading to robust and viable lead candidate’s remains a challenging scientific task, which is the transition from a screening hit to a drug candidate, requires expertise and experience. Natural products and their derivatives have been recognized for many years as a source of therapeutic agents and of structural diversity. The present research attempts to describe the utilization of compounds derived from natural resources as drug candidates, with a focus on the success of these resources in the process of finding and discovering new and effective drug compounds, an approach commonly referred to as ―natural product drug discovery

Discovery of a Highly Potent and Novel Gambogic Acid Derivative as an Anticancer Drug Candidate

2020 ◽  
Vol 20 ◽  
Author(s):  
Huiping Ling ◽  
Hong Li ◽  
Meijun Chen ◽  
Baolong Lai ◽  
Haiming Zhou ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Anticancer Agents ◽  
Docking Study ◽  
Gambogic Acid ◽  
Drug Candidate ◽  
Molecular Docking Study ◽  
Discovery Studio ◽  
Mcf 7

Background and Purpose: Gambogic acid (GA), a promising anti-cancer agent isolated from the resin of Garcinia species in Southeast Asia, exhibits high potency in inhibiting a wide variety of cancer cells growth. Moreover, the fact that it is amenable to chemical modification makes GA an attractive molecule for the development of anticancer agents. Methods: Gambogic acid-3-(4-pyrimidinyloxy) propyl ester (compound 4) was derived from the reaction between 4-hydroxypropoxy pyrimidine and GA. Its structure was elucidated by comprehensive analysis of ESIMS, HRESIMS, 1 D NMR data. Antitumor activities of compound 4 and GA in vitro against HepG-2, A549 and MCF-7 cells were investigated by MTT assay. FITC/PI dye were used to test apoptosis. The binding affinity difference of compound 4 and GA binding to IKKβ was studied by using Discovery Studio 2016. Results: Compound 4 was successfully synthesized and showed strong inhibitory effects on HepG-2, A549 and MCF-7 cells lines with IC50 value of 1.49 ± 0.11, 1.37 ± 0.06 and 0.64 ± 0.16μM, respectively. Molecular docking study demonstrated that four more hydrogen bonds were established between IKKβ and compound 4, compared with GA. Conclusion: Our results suggested that compound 4 showed significant effects in inducing apoptosis. Further molecular docking study indicated that the introduction of pyrimidine could improve GA’s binding affinity to IKKβ. Compound 4 may serve as a potential lead compound for the development of new anticancer drugs.

Synthesis, anti-lung cancer activity and molecular docking study of 3-methylene-2-oxoindoline-5-carboxamide derivatives

2017 ◽  
Vol 27 (1) ◽  
pp. 161-170 ◽  
Author(s):  
Juntao Ai ◽  
Meng Lv ◽  
Xiaohui Li ◽  
Zhuo Chen ◽  
Gaoyun Hu ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Cancer Activity

scholarly journals Exploring Flexibility, Intermolecular Interactions and Admet Profiles of Anti-influenza Agent Isorhapontigenin: A Quantum Chemical and Molecular Docking Study

2021 ◽  
Author(s):  
Sathya Bangaru ◽  
Prasath Manivannan ◽  
Sivakumar Murugesan ◽  
Govindammal Madhu
Keyword(s):  
Molecular Docking ◽  
Influenza A ◽  
Chemical Reactivity ◽  
Docking Study ◽  
Drug Candidate ◽  
Geometrical Parameters ◽  
Molecular Docking Study ◽  
Absorption Bands ◽  
Vibrational Assignments ◽  
H3n2 Influenza

Abstract Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC50 value of 35.62 and 63.50 μM respectively. The computed geometrical parameters and vibrational assignments (FT-IR and FT-Raman) are compared with experimental results, these results exhibits good correlation with each other. UV-Vis electronic property reveals that the absorption bands of π→π* transitions, this authorizes that the bands are very strong in the IRPG molecule. The kinetic stability and chemical reactivity of the IRPG molecule was probed through NBO and HOMO-LUMO analysis. Electrophilic and nucleophilic site selectivity of IRPG was explored through MEP map and Fukui function. In molecular docking analysis, the IRPG molecule exhibits the better inhibition constant and binding affinity for H1N1 and H3N2 influenza virus. As a result, the IRPG molecule exposes virtuous biological deeds in nature and it can be performed as a prospective drug candidate for H1N1 and H3N2 viral A influenza.

scholarly journals Virtual Screening and Molecular Docking Study of Bloom’s Syndrome Protein (BLM) for Finding Potential Lead Drug Candidate

2014 ◽  
Vol 2 (2) ◽  
pp. 152-159
Author(s):  
Manoj Kumar Verma ◽  
Vikas Kaushik
Keyword(s):  
Molecular Docking ◽  
Single Point ◽  
Scoring Function ◽  
Docking Study ◽  
Drug Candidate ◽  
Single Point Mutation ◽  
Compound Identification ◽  
Molecular Docking Study ◽  
Ligand Interaction

Increased levels of locus-specific mutations within the BLM result in development of Bloom Syndrome and patients are found to be immune deficient. HRDC domain amino acid Lys1270 is presumably to play role in mediating interactions with DNA. Single point mutation of Lys1270 (K1270V) reduces the potency of Double Holliday junction (DHJ) DNA unwinding so BLM lead to its functional loss. Quadruplex formation have role in immunoglobulin heavy chain switching and inhibiting RecQ helicases activity in-vitro in BLM. Variety of G-Quadruplex ligands are employed by molecular docking for arriving at lead compound identification. The scoring function of docking results describes protein-ligand interaction and it conjointly instructed that docking of ligand at mutational binding site shows some repressing function to make potential lead drug molecule. So as to know the elaborated purposeful functional mechanism of protein and to relate impact of mutation with function and activity; dock screening, hit identification and lead optimization facilitate in design of lead drug compound.DOI: http://dx.doi.org/10.3126/ijasbt.v2i2.10086Int J Appl Sci Biotechnol, Vol. 2(2): 152-159

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