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Journal articles on the topic 'Lipinski's rule of five'

Author: Grafiati

Published: 7 June 2025

Last updated: 17 July 2025

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1

Ketura, Kambampaty*1 Dr. Preeti Salve2 Nurzeba Bepari3. "Virtual Screening of Physicochemical and Pharmacokinetic Parameters of Selected Bryophyllum Pinnatum Constituents." International Journal of Pharmaceutical Sciences 3, no. 1 (2025): 1850–62. https://doi.org/10.5281/zenodo.14717214.

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The aim of this study is to determine physicochemical properties and drug likeness of selected plant constituents from Bryophyllum pinnatum by computational screening and to predict pharmacokinetic properties of selected plant constituents from Bryophyllum pinnatum by computational methods. Most of the constituents obeyed Lipinski’s rule and displayed drug like properties. The same constituents where also evaluated for ADME parameters using Qik Prop module of Schrodinger molecular modeling software. Lipinski's rule of five, which is represented by a numerical value known as the drug like

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2

S. Hassan, A. "Mixed isatin with 3-(2-(aryl)hydrazono)acetylacetone Mn(II), Co(II) and Ni(II) complexes: antibacterial evaluation and molecular properties prediction." Bulletin of the Chemical Society of Ethiopia 34, no. 3 (2021): 533–41. http://dx.doi.org/10.4314/bcse.v34i3.9.

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The metal complexes {Ni (II), Co (II) and Mn (II)} of 3-(2-(aryl)hydrazono)acetylacetone with isatin were synthesized and screened for their in vitro antibacterial activity against four pathogenic microorganisms {two Gram‐positive and two Gram negative}. The results of antibacterial activities revealed that all the metal complexes 1-9 exhibited moderate activities. Also, Lipinski's rule of five (RO5) of the mixed ligand metal complexes were calculated by SwissADME website.  KEY WORDS: Isatin, 3-(2-(Aryl)hydrazono)acetylacetone, Metal complexes, Antibacterial activities, Lipinski ru

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3

Sharma, Suraj, Nibedita Baruah Dutta, Mayurakhi Bhuyan, Babulal Das, and Gakul Baishya. "tert-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions." Organic & Biomolecular Chemistry 18, no. 33 (2020): 6537–48. http://dx.doi.org/10.1039/d0ob01304h.

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4

Aprilia, Vika, Sarmoko, Muhamad Salman Fareza, Hanif Nasiatul Baroroh, and Nur Amalia Choironi. "Evaluation of natural compounds as VEGFR-2 inhibitors for breast cancer therapy: insights from molecular docking and drug-likeness analysis." Pharmacy Reports 4, no. 2 (2024): 82. http://dx.doi.org/10.51511/pr.82.

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Breast cancer remains one of the most common cancers worldwide, with VEGFR-2 (KDR) playing a key role in tumor angiogenesis. Inhibiting VEGFR-2 is a promising therapeutic strategy. Natural compounds are increasingly studied for their potential to inhibit VEGFR-2. This study aims to assess the binding affinity of 11 natural compounds (andrographolide, alpha-mangostin, pinostrobin, pinocembrin, ethyl-p-methoxycinnamate (EPMS), xanthorrhizol, galangin, gamma-mangostin, curcumin, cinnamaldehyde, and alashanoid B) to the VEGFR-2 protein through molecular docking and Lipinski's rule analysis, identi

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5

Chen, Xiaoxia, Hao Li, Lichao Tian, Qinwei Li, Jinxiang Luo, and Yongqiang Zhang. "Analysis of the Physicochemical Properties of Acaricides Based on Lipinski's Rule of Five." Journal of Computational Biology 27, no. 9 (2020): 1397–406. http://dx.doi.org/10.1089/cmb.2019.0323.

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6

Masriany, Masriany, Risman Rifaldi, and Eka Sukmawaty. "Studi In Silico Senyawa Cendawan Endofit Sebagai Kandidat Obat Antiangiogenesis Hemangioma." Jurnal Ilmu Pertanian Indonesia 27, no. 1 (2022): 62–69. http://dx.doi.org/10.18343/jipi.27.1.62.

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Increasing levels of angiogenic factors such as gamma interferon (Y-IF), tumor necrosis factor-beta (TNF-β), and transforming growth factor-beta (TGF-β) are thought to be the cause of the angiogenesis process in hemangiomas. Endophytic fungi are potential in searching for new drug sources due to their antimicrobial, antifungal, and anticancer compounds. This study aimed to determine the potential and interactions of endophytic fungi as candidates for vascular endothelial growth factor receptor-2 (VEGFR-2) angiogenesis hemangiomas and apply Lipinski's rule of five to differentiate drug-like and

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7

Hekal, Mohamed H., Paula S. Farag, Magdy M. Hemdan, Amira A. El-Sayed, Aya I. Hassaballah, and Wael M. El-Sayed. "New 1,3,4-thiadiazoles as potential anticancer agents: pro-apoptotic, cell cycle arrest, molecular modelling, and ADMET profile." RSC Advances 13, no. 23 (2023): 15810–25. http://dx.doi.org/10.1039/d3ra02716c.

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Compound 19 arrested the MCF-7 cells at the G2/M phase probably through inhibition of CDK1 and elicited apoptosis. It did not violate Lipinski's rule of five and has a low blood brain barrier penetration and high intestinal absorption.

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8

Massardi, Adhie, Sandy Samsul Bahry, Nur Anindya Rahmawati, Carissa Azmi Shabirah, and Artini Pangastuti. "Bioactive Compounds from Penicillium sp. Inhibit Antiapoptotic Bcl-2, Bcl-XL and Mcl-1: An in silico Study." Molecular and Cellular Biomedical Sciences 7, no. 2 (2023): 81. http://dx.doi.org/10.21705/mcbs.v7i2.330.

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Background: Antiapoptotic Bcl-2 proteins are overexpressed in cancer cells, leading to inhibition of apoptosis and the development of therapeutic resistance. Targeting only one type of antiapoptotic protein may have limited efficacy in cancer therapy. Anticancer drugs capable of inhibiting Bcl-2, Bcl-XL and Mcl-1 simultaneously are necessary to be explored. Penicillium sp. produces various bioactive compounds with anticancer, antibacterial, and antiviral activities. The aim of this research was to determine the best bioactive compound candidates for inhibiting Bcl-2, Bcl-XL, and Mcl-1 proteins

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9

Karami, Thomas K., Shumet Hailu, Shaoxin Feng, Richard Graham, and Hovhannes J. Gukasyan. "Eyes on Lipinski's Rule of Five: A New “Rule of Thumb” for Physicochemical Design Space of Ophthalmic Drugs." Journal of Ocular Pharmacology and Therapeutics 38, no. 1 (2022): 43–55. http://dx.doi.org/10.1089/jop.2021.0069.

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10

Ivanović, Violeta, Miroslav Rančić, Biljana Arsić, and Aleksandra Pavlović. "Lipinski’s rule of five, famous extensions and famous exceptions." Chemia Naissensis 3, no. 1 (2020): 171–81. http://dx.doi.org/10.46793/chemn3.1.171i.

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Mathematical models show qualitative and quantitative dependencies between the structure, physico- chemical properties and activities of the investigated compounds. There are different rules for the prediction of good bioavailability, and one of the most well-known is the Lipinski rule. The rule is related to the molecular properties important for a drug’s pharmacokinetics in the human body: absorption, distribution, metabolism, and excretion (ADME). In addition to the Lipinski rule, there are reported different combinations of criteria that are important predictors of permeability. An additio

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11

Prayoga, Tria, Deni Rahmat, Ni Made Dwi Sandhiutami, and Yesi Desmiaty. "ANALISIS PREDIKSI EFEK ANTIINFLAMASI PADA PIPER PORPHYROPHYLLUM SECARA IN SILICO." JIIS (Jurnal Ilmiah Ibnu Sina): Ilmu Farmasi dan Kesehatan 10, no. 1 (2025): 30–40. https://doi.org/10.36387/jiis.v9i2.2352.

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This study aims to predict the anti-inflammatory effects of compounds in Piper porphyrophyllum using in silico methods. The compounds were analyzed using AutoDock software to evaluate their binding potential with the target protein and Lipinski's rule of five to assess their drug-likeness based on pharmacokinetic properties. Qualitative results show that compounds such as 4'-hydroxy-3',5,7-trimethoxyflavone, 4',5-dihydroxy-3',7-dimethoxyflavone, and 5-hydroxy-3',4',7-trimethoxyflavone form significant interactions with key residues on the target protein. Quantitatively, these compounds exhibit

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12

Sativa, Nasywa Oryza, Adelia Ofira Putri, Zaskiya Natasya, et al. "PENAMBATAN MOLEKUL SENYAWA AKTIF CURCUMA XANTHORRHIZA ROXB KANDIDAT ANTI KANKER KOLOREKTAL TERHADAP RESEPTOR LYMPHOCYTE-SPECIFIC PROTEIN TYROSINE KINASE." Kartika : Jurnal Ilmiah Farmasi 9, no. 2 (2024): 115–27. http://dx.doi.org/10.26874/kjif.v9i2.702.

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Temulawak (Curcuma xanthorrhiza Roxb) mengandung minyak atsiri dan senyawa kurkuminoid yang bersifat antikanker. Metabolit pada temulawak dapat menjadi kandidat agen kemoterapi kanker kolorektal terhadap reseptor Lck pada sel epitel kolon. Tujuan penelitian ini untuk mengidentifikasi senyawa aktif yang berpotensi sebagai antikanker kolorektal yang terkandung dalam Temulawak (Curcuma xanthorrhiza Roxb) terhadap reseptor Lck melalui studi in silico metode penambatan molekuler. Studi ini dilakukan dengan cara prediksi Lipinski dengan LigandScout, Molecular docking melalui perangkat lunak AutoDock

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13

Asimu, Amamat Yakubu, Samaila Muazu Batagarawa, Nura Suleiman Gwaram, Muhammad Saleh Salga, Abubakar Sani, and Aminu Musa. "Extraction of reducing sugars from biomass and conversion to bioactive fatty acid esters using [cu-BDC@SIO<sub>2</sub>] as catalyst and its docking studies." Science World Journal 19, no. 2 (2024): 390–402. http://dx.doi.org/10.4314/swj.v19i2.15.

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This research investigates the extraction of biomass-derived reducing sugars from sugarcane bagasse and their dehydration to fatty acids. The fatty acids were esterified to bioactive fatty acid esters using a catalyst. The contents of the active extracts were analyzed by spectroscopic methods (FT-IR, TGA, ED-XRF, and GC-MS). Applying in silico molecular modeling study, the compounds' possible bioactivity was examined. The compounds were explored for their hepatoprotective potential against selected targets: TNFα (PDB ID: 6MKB), TNF receptor (PDB ID: 1XU2), and GSH reductase (PDB ID: 2LV3). Fro

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14

Anugrah, R., R. K. Mumtaz, and D. Suryasaputra. "Study In-Silico Oleanane Triterpenoids in Aquilaria spp. as a Covid-19 Antiviral." IOP Conference Series: Earth and Environmental Science 1104, no. 1 (2022): 012027. http://dx.doi.org/10.1088/1755-1315/1104/1/012027.

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Abstract Covid-19, a disease characterized by Severe Acute Respiratory Syndrome, is caused by Coronavirus-2 (SARS-CoV-2). This virus causes tissue damage and a decrease in the respiratory system. Agarwood (Aquilaria spp) is a plant that has various pharmacological activities, including relieving respiratory diseases. One of the several secondary metabolites reported in Aquilaria spp. is oleanane triterpenoids, suspected of having antiviral activity. This research was aimed to determine the potential of oleanane triterpenoids from Agarwood as a covid-19 antiviral by in silico study. The researc

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15

Satish, Sudarshan. "Molecular docking analysis of protein filamin-A with thioazo compounds." Bioinformation 19, no. 1 (2023): 99–104. http://dx.doi.org/10.6026/97320630019099.

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It is of interest to document the molecular docking analysis of protein Filamin-A with thioazo compounds. The compounds 1, 3, 5, and 6 showed best molecular docking interaction as compared to the drug doxorubicin. Among the selected ligands (1-6), compound 3 shows better interaction score than doxorubicin and follows Lipinski's rule of five. Hence, it could be considered as a potential lead molecule for inhibiting protein filamin A in the treatment of oral cancer.

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Manikkam, Rajalakshmi. "Molecular docking analysis of quercetin with known CoVid-19 targets." Bioinformation 19, no. 11 (2023): 1081–85. http://dx.doi.org/10.6026/973206300191081.

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Combat and care during CoVid-19 was non-trivial. Therefore, it is of interest to use the pharmacologically active plant component quercetin for the treatment of CoVid-19. Quercetin exhibits favourable ADMET values and abides by Lipinski's rule of five. When quercetin and remdesivir were positioned in relation to the CoVid-19 targets, quercetin exhibited a greater propensity for binding and H-bond interaction in their molecular interactions. Thus, the quercetin molecule can be used to manage CoVid-19.

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17

Islam, Md Din, Samiron Kumar, Tahmina Akter Chowdhury, et al. "Synthesis, characterization and pharmacokinetic studies of 4-(3-aryl-1, 6-dihydro-6-iminopyridazin-1-yl)butanoic acid hydrochlorides." Journal of Bangladesh Academy of Sciences 45, no. 1 (2021): 37–47. http://dx.doi.org/10.3329/jbas.v45i1.54258.

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A series of six title compounds have been prepared using 3-amino- 6-chloropyridazine as starting material collected from commercial sources and were characterized by IR, 1H NMR, and high-resolution mass spectral (HRMS) data. The method involves three steps: Suzuki-Miyaura cross-coupling reaction, N(2)-alkylation, and acid hydrolysis, respectively, to obtain final products with good yields. According to Lipinski's rule of five and Veber's rule, pharmacokinetics studies of the synthesized compounds showed that all the parameters were in between the permissible limits. The toxicity parameters wer

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18

Ahmed, Abdalwahab. "Acacia nilotica (L.) Delile as New Potential Inhibitors of 2019 Novel Coronavirus (Covid-19): Molecular Docking Study." Turkish Computational and Theoretical Chemistry 8, no. 4 (2024): 70–82. http://dx.doi.org/10.33435/tcandtc.1406726.

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The COVID-19 pandemic caused by SARS-CoV-2 has created an urgent need for effective therapeutics and vaccines. This study aimed to investigate the inhibitory activity of Acacia nilotica, a medicinal plant commonly used to treat various diseases in tropical and subtropical regions, against SARS-CoV-2 main proteases (Mpro) and spike proteins. Based on published literature, 22 compounds derived from Acacia nilotica were selected and assessed for their drug likeliness using Lipinski's rule of five and the SwissADME web tool. The compounds that fulfilled Lipinski's rule were subjected to molecular

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19

Wang, Jing, Yu Jiang, Yingnan Wu, Hui Yu, Zhanli Wang, and Yuheng Ma. "Pharmacophore-Based Virtual Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Library of Natural Products." Natural Product Communications 17, no. 12 (2022): 1934578X2211436. http://dx.doi.org/10.1177/1934578x221143635.

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Background: The SARS-CoV-2 main protease (Mpro) is an attractive target for drug discovery. Methods: A pharmacophore model was built using the three-dimensional (3D) pharmacophore generation algorithm HypoGen in Discovery Studio 2019. The best pharmacophore model was selected for validation using a test set of 24 compounds and was used as a 3D query for further screening of an in-house database of natural compounds. Lipinski's rule of five was used to assess the drug-like properties of the hit compounds. The filtered compounds were then subjected to bioactivity evaluations. The active compound

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20

Abay, Ferhat Melihcan, Hafize Özcan, Ayşen Şuekinci Yılmaz, and Ömer Zaim. "Naringenin-Based Oximes and Hydrazones: Synthesis, Molecular Docking with Bovine Serum Albumin and Drug-Likeness, Admet Profiling Studies." Celal Bayar Üniversitesi Fen Bilimleri Dergisi 21, no. 1 (2025): 66–74. https://doi.org/10.18466/cbayarfbe.1552978.

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Scientists are now increasingly interested in the flavonoid molecule naringenin due to the broad spectrum of biological roles it conducts. Oximes and hydrazones were created employing derivatives of the naringenin-active substances 7-piperidinethoxy and 7-morpholinethoxy to contribute to this research. The ability of the produced compounds to bind to BSA was determined by molecular docking and their potential as medications was assessed using various methods. Based on Lipinski's rule of five, none of the substances were hazardous or carcinogenic, and their blood-brain barrier crossing values w

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Paramita, Das, Bagwan Rahim, Sohaila Syed, et al. "Anti-Tuberculosis and Molecular Docking Study of – Rhizomes of Curcuma caesia." Indian Journal of Science and Technology 16, no. 47 (2023): 4504–11. https://doi.org/10.17485/IJST/v16i47.2996.

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Abstract <strong>Objective:</strong> To isolate and evaluate bioactive compounds from Curcuma caesia rhizomes for its novel potential anti-tuberculosis agents. <strong>Methods:</strong> Curcuma caesia rhizomes were meticulously collected and authenticated. Phytochemical screening and GC-MS analyses were conducted to identify the chemical constituents of the plant. Isolation of a bioactive phytoconstituent was achieved, followed by the characterization using HPLC, TLC, and FTIR techniques. The isolated compound was then subjected to biological evaluation, including anti-tuberculo

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Surana, Khemchand R., Pallavi S. Jadhav, Harshada S. Shewale, et al. "Insilico and Biological Evaluation of Anti-Inflammatory Activity of synthesized Benzimidazoles Derivatives." Biosciences Biotechnology Research Asia 21, no. 3 (2024): 1241–53. http://dx.doi.org/10.13005/bbra/3300.

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ABSTRACT: We have developed a mild, easy, and highly efficient green catalyst for the synthesis of 2-substituted benzimidazole. In this study, Ace-dock and DockThore performed molecular docking of the designed benzimidazole molecules with the selected protein FAAH (PDB ID: 3LJ7). We assessed the drug's likeliness (Lipinski's rule of 5) and potential toxicity using the Protox-II software. We can confidently state that the synthesized molecules adhere to Lipinski's rule of five, given that the design molecules' properties are within acceptable limits. In comparison to the reference Ibuprofen, th

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23

Majid Khan, Hina, Bushra Bibi, Erum Dilshad, and Rehana Rani. "Identification of Anticancer Potential of Phytoconstituents of Cuminum cyminum Effective against Hepatocellular Carcinoma Using Computational Approaches." Life and Science 4, no. 3 (2023): 14. http://dx.doi.org/10.37185/lns.1.1.302.

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Objective: To explore anticancer agents from Cuminum cyminum against hepatocellular carcinoma.Study Design: In-silico approaches using computational tools to determine the anticancer potential of phytoconstituents of cumin against hepatocellular carcinoma.Place and Duration of Study: This study was conducted from May 2021 to January 2022 at the Department of Bioinformatics and Biosciences of Capital University of Science and Technology, Islamabad, Pakistan.Materials and Methods: In this study, bioactive compounds of Cuminum cyminum representatives of Flavonoids, Phenolic acids, Terpenes, and G

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24

Suryandari, Asriningsih, Drestra Ardhana Alfarizqi, and Muhammad Rafif Rafsya Al Izza. "Potensi Senyawa Bioaktif Caelsalpinia sappan L. sebagai Antiparasit Intestinal Pada Kejadian Stunting Anak: Studi In Silico." Jurnal Biologi Indonesia 20, no. 1 (2024): 29–37. http://dx.doi.org/10.47349/jbi/20012024/29.

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Stunting is a chronic malnutrition condition in children under five years old. One of the factor causing stunting is the presence of the Giardia intestinalis parasite which can interfere with the absorption of fats and carbohydrates from food digested by the body or called malnutrition. Giardia intestinalis antiparasitic drugs circulating in the community today are generally synthetic chemical products. This certainly has an impact on long-term human health, especially children. Therefore, the selection of alternative traditional medicine is a solution to the use of synthetic drugs. In Indones

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Sharma, Bhawna. "Characterization and molecular docking studies of Erucic acid." Journal of Medical pharmaceutical and allied sciences 13, no. 1 (2024): 6362–71. http://dx.doi.org/10.55522/jmpas.v13i1.5486.

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Neuro degenerative diseases (NDs) are a wide range of neurological conditions characterized by the deterioration of neurons, glial cells, synapses, and other networks. Parkinson’s disease is one of the second most common neuro degenerative disorders after Alzheimer’s disease. Erucic acid, an omega-9 monounsaturated fatty acid, was reported to be commonly present in mustard oil. Erucic acid was also reported to have neuro protective and antioxidant benefits in a number of pre-clinical trials conducted in the past. In the present study, erucic acid, linoleic acid, and Riluzole were evaluated usi

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26

Thanh, Tung Bui, Trang Vu Dai, and Huong Le Thi. "Molecular docking and molecular dynamics simulation revealed potential compounds in Salvia miltiorrhiza for inhibiting enzymes and receptors in Alzheimer’s disease." Ministry of Science and Technology, Vietnam 66, no. 2 (2024): 89–100. http://dx.doi.org/10.31276/vjste.66(2).89-100.

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Alzheimer’s disease is an age-related neurodegenerative disorder that leads to cognitive and functional decline. Potential target proteins for managing Alzheimer’s disease include Acetylcholinesterase (AChE), Butyrylcholinesterase (BuChE), Beta-secretase cleavage enzyme (BACE1) and N-methyl-D-aspartate (NMDA) receptors. In this study, we conducted in silico evaluations of the inhibitory effects of Salvia miltiorrhiza’s compounds on AChE, BuChE, BACE1, and NMDA receptors. The Lipinski's rule of five was employed to compare phytochemicals with drug-like and non-drug-like properties. Based on pre

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Oktavriana, Triasari, Harijono Kariosentono, Bambang Purwanto, Vitri Widyaningsih, and Muhammad E. Irawanto. "Network pharmacology analysis of bioactive compounds and potential targets of Basella alba for psoriasis treatment." International Journal of Innovative Research and Scientific Studies 8, no. 3 (2025): 2397–412. https://doi.org/10.53894/ijirss.v8i3.7014.

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Psoriasis is a chronic inflammatory skin disease characterized by a complex and multifaceted pathophysiology. Due to its persistent and recurrent nature, it poses significant global health challenges, including increased risks of medication resistance, adverse side effects, and systemic comorbidities. Consequently, there is ongoing research into the use of various medicinal plants for its treatment. This research aims to investigate the bioactive compounds of Basella alba and their potential in treating psoriasis. A network pharmacology analysis was conducted to elucidate the relationship betw

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Sullim Lee, Et al. "In Silico Screening of Ellagic Acid Derivatives and Their Metabolites as Inhibitors for NF-?b and Tnf?" International Journal on Recent and Innovation Trends in Computing and Communication 11, no. 9 (2023): 3160–65. http://dx.doi.org/10.17762/ijritcc.v11i9.9465.

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The aim of this study was to evaluate inhibitory effects of ellagic acid derivatives and their metabolites on tumor necrosis factor ? (TNF?) and nuclear factor-?B (NF-?B). In silico molecular docking was performed. 3-O-methyl-3', 4' -methylenedioxy ellagic acid (MMDEA) and urolithin D were to be potent inhibitors of TNF? among tested molecules. For NF-?B (p50 and p65 subunits), MMDEA was found to be a potent inhibitor comparable with tanshinone IIA, a known NF-?B inhibitor. Ellagic acid derivatives seemed to be more effective than urolithins, their metabolites. All of the ellagic acid derivati

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Rismi Verawati, Fajri Ikhsan, and Okta Suryani. "Interaction of Coumarin, Daphnetin, Fraxetin from Natural Materials with Carbanoic anhydrase II in Inhibiting Autosomal Recessive Osteopetrosis Disease." JURNAL SAINS NATURAL 14, no. 4 (2024): 187–97. http://dx.doi.org/10.31938/jsn.v14i4.735.

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This article explores the interaction of Coumarin compounds and their derivatives obtained from natural extracts with Carbonic anhydrase II protein in inhibiting Glaucoma computationally. This research method includes modeling using software such as Pymol, Pyrx, Protein Plus, and Lipinski Rule of Five. The results showed Binding Affinity and RMSD of Coumarin, Daphnetin, and Fraxetin compounds with Carbonic anhydrase II with strong interaction. Protein Plus analysis was used to visualize the interaction that occurred between the compound and the Carbonic anhydrase II protein, in addition to the

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Alkathiri, Ahmad Salah. "Computational assessment of targeting angiotensin-converting enzyme for hypertension management: A structure-based virtual screening approach." Advancements in Life Sciences 11, no. 4 (2024): 827. http://dx.doi.org/10.62940/als.v11i4.3020.

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Background: Hypertension is a growing public health concern globally. The angiotensin-converting enzyme (ACE) is an enzyme that cleaves the carboxy-terminal His-Leu dipeptide from angiotensin I, yielding the potent vasopressor octapeptide, angiotensin II. ACE inhibitors are a primary treatment option for hypertension, heart failure, and myocardial infarction. However, the use of synthetic ACE inhibitors has been linked to a number of side effects. Therefore, the development of novel and safe ACE inhibitors is a need of time.Methods: This study used a computational screening of a library of kno

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Alawode, Taye Temitope, and Labunmi Lajide. "An In Vitro, In silico, GCMS and LCMS Investigation of Crinum jagus (J. Thomp.) Dandy Bulb for Lead Anti-Hepatocellular Carcinoma Compounds." Malaysian Journal of Applied Sciences 9, no. 2 (2024): 52–67. http://dx.doi.org/10.37231/myjas.2024.9.2.409.

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Hepatocellular carcinoma is a leading cause of cancer-related death around the world. In this study, the 3-(4, 5-dimethylthiazolyl-2)-2, 5-diphenyltetrazolium bromide (MTT) assay was used to investigate the anticancer activity of five chromatographic fractions of Crinum jagus methanol bulb extract against the hepatocellular carcinoma (HepG2) cell line. The IC50 value was used as a measure of anticancer activity. The most active fraction was analyzed using GCMS and LCMS. The binding energies of the identified compounds with Caspase-3, Caspase-9 and EGFR were evaluated and compared with that of

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Kuhana A, Tunga, Jason T. Kilembe, Aristote Matondo, et al. "Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease." SDRP Journal of Computational Chemistry & Molecular Modeling 4, no. 4 (2021): 487–503. http://dx.doi.org/10.25177/jccmm.4.4.ra.10699.

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Year 2020 has been highly affected by the COVID-19 outbreak. The urgent need for a potent and effective drug for the treatment of this malignancy put pressure on researchers and scientists worldwide to develop a potential drug or a vaccine to resist SARS-CoV-2 virus. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results revealed four potential inhibitors (ligands 18, 21, 23 and 24) with 12.26 kcal/mol being the highest b

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Panchal, Viswaskumar, Zakirhusen Gadhawala, Arun Malaviya, and Shreekant Prajapati. "Synthesis, Characterization and In Silico Studies of Novel (E)-4-(((3-(substituted phenyl)-1-phenyl-1H-pyrazol-5-yl)methylene)amino)benzenesulfonamide as Diuretic Agents." Oriental Journal Of Chemistry 40, no. 2 (2024): 413–21. http://dx.doi.org/10.13005/ojc/400212.

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This research delves into the examination of benzene sulphonamide derivatives featuring pyrazole rings as potential diuretics. Concentrating on their role as human carbonic anhydrase inhibitors (hCA), the investigation aims to unveil a groundbreaking diuretic drug. Six innovative benzenesulfonamide derivatives are synthesized utilizing a conventional heating process. Subsequently, employing AutoDock Vina 1.2.3, these compounds undergo molecular docking assessments and pharmacokinetic predictions at the active sites of hCA I and hCA II, while the SwissADME program is employed for pharmacokineti

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Saad, Esmaiel I. F. "Designing an Inhibitor Molecule to Combat Cancer through the Inhibition of Mutant PI3K (P110 α) Subunit Protein". Al-Mukhtar Journal of Sciences 38, № 4 (2023): 333–41. http://dx.doi.org/10.54172/y4bfxs70.

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The PI3K pathway plays a crucial role in the development of various types of cancers. Specifically, the P110 α component is frequently modified in the formation of human cancer, leading to disruptions in cell growth regulation and the emergence of malignancies. This research paper delves into the increasing utilization of computational tools to forecast potential molecules capable of inhibiting cancer. To validate stable structures of PI3K (P110α) component protein models, the study employed Ramachandran map analysis, which revealed active regions in close proximity to the mutation site. Throu

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Mutiah, Roihatul, Chamlah Ayatillah, Yen yen Ari Indrawijaya, and Arief Suryadinata. "Prediction of Anti-SARS CoV-2 Activity from Green Tea Catechin (Camellia sinensis L. Kuntze) Compound Against To Receptors Non-structural Protein 3 (6W6Y) And Non-structural Protein 5 (6M2N)." Majalah Obat Tradisional 27, no. 1 (2022): 24. http://dx.doi.org/10.22146/mot.70124.

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Green tea catechin compounds (Camellia sinensis L. Kuntze) have an antiviral activity such as influenza, hepatitis B, hepatitis C, herpes simplex virus, HIV, and proven in vitro antiviral influenza against NSP5 in SARS CoV. These considerations are used in this study using Non-structural Protein (NSP), namely NSP3 and NSP5 in SARS CoV-2, which have a role in viral replication and transcription. This study aims to predict the physicochemical properties according to the five rules of Lipinski's using swissADME. Prediction of toxicity with LD50 classification using the Protox II online tool. Cate

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Owens, Joanna. "Chris Lipinski discusses life and chemistry after the Rule of Five." Drug Discovery Today 8, no. 1 (2003): 12–16. http://dx.doi.org/10.1016/s1359-6446(02)02556-4.

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Herida, Azalia Puspa, Hermin Pancasakti Kusumaningrum, Muhammad Zainuri, Agus Sabdono, Subagiyo Subagiyo, and Candra Wahyuningsih. "Molecular Docking Studies of Marine Sulfated Polysaccharides: Exploring Green Seaweed’s Role Against SARS-CoV-2 Spike Glycoprotein." ILMU KELAUTAN: Indonesian Journal of Marine Sciences 29, no. 4 (2024): 567–75. https://doi.org/10.14710/ik.ijms.29.4.567-575.

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SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) is a virus responsible for the infectious disease of COVID-19 (Coronavirus Disease 2019), whose development is still being monitored. One way to deal with the virus’s development is by searching for natural-based medicines that prevent and treat SARS-CoV-2 infection. The abundant biodiversity can be used as a source of treatment. Among many natural resources, seaweed is one of the natural resources rich in bioactive components. Sulfated polysaccharide is one of the potential bioactive compounds in seaweed because it has antiviral eff

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Sumardi, Sumardi, and Suprianto Suprianto. "Assessing Drug-Likeness The Natural Compounds of Polar Extract Curcuma xanthorrhiza Rhizome via Lipinski's Rules with SWISSADME Web Tool." Jurnal Indah Sains dan Klinis 5, no. 3 (2025): 15–18. https://doi.org/10.52622/jisk.v5i3.03.

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Curcuma xanthorrhiza, commonly known as Javanese turmeric, is widely recognized for its medicinal properties, with its polar extract containing various bioactive compounds. This study aims to assess the drug-likeness of natural compounds found in the polar extract of Curcuma xanthorrhiza rhizome using Lipinski's Rule of Five, analyzed through the SWISSADME web tool. The compounds alpha pinene, alpha thujene, beta pinene, and zingiberene were evaluated for their physicochemical properties, including molecular weight, hydrogen bond donors and acceptors, lipophilicity, and solubility. The analysi

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Aloqbi, Akram Ahmed. "Exploring Natural Compounds as Promising Matrix Metalloproteinase-2 inhibitors for Cancer Management: A Biocomputational Study." Advancements in Life Sciences 11, no. 3 (2024): 674. http://dx.doi.org/10.62940/als.v11i3.3183.

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Background: Matrix metalloproteinase-2 (MMP2) plays a role in breaking down the components of the extracellular matrix, which allows cancer cells to advance and invade. Therefore, the inhibition of MMP2 shows potential as a promising strategy for treating cancer.Methods: This study employed computational screening to identify MMP2 inhibitors from a collection of 2,405 natural compounds. GLXC-26716, the co-crystal ligand of MMP2, served as the positive control. Virtual screening was performed using PyRx 8.0 software to find molecules that might inhibit the active site of MMP2.Results: The virtu

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Haitham Ahmed, Al-Madhagi, and Tahan Zaher Samman. "In silico disrupting quorum sensing of porphyromonas gingivalis via essential oils and coumarin derivatives." Annals of Proteomics and Bioinformatics 6, no. 1 (2022): 001–5. http://dx.doi.org/10.29328/journal.apb.1001017.

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The emergence of porphyromonas gingivalis biofilm is a hallmark of risky burden diseases including Alzheimer's disease and atherosclerosis. The current study aims to screen some natural essential oil compounds and coumarin derivatives to interfere with quorum sensing of the bacterium and thus biofilm formation. A total of 20 ligands (10 essential oil molecules and 10 coumarin derivatives) were docked to P.gingivalis heme-binding protein HmuY using UCSF Chimera built-in AutoDock interface. Alongside, ADMET properties were also predicted via ADMETsar 2.0 and ProTox-II webservers. All of the sele

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Husnul Khotimah, Widy Jatmiko, Dita Nur Azizah та ін. "Prediction of drug candidate from Rosmarinus officinalis L to inhibit IL-6R, IL-1R1, and TNF-α: In silico study". World Journal of Advanced Research and Reviews 21, № 2 (2024): 252–60. http://dx.doi.org/10.30574/wjarr.2024.21.2.0417.

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Tooth pain is a manifestation of pulpitis caused by dental caries. Toothache can be treated using eugenol. However, eugenol has several disadvantages, including its toxic effects on fibroblast pulp tissue in a dose-dependent manner. This research assesses the binding affinity of drug candidates, predicting physicochemical properties, pharmacokinetics, drug-likeness, LD50, and toxicity. Molecular docking results show that Rosmarinic acid, Carnosic acid, Carnosol, Ursolic acid can bind strongly to IL-6R and IL-1R1. Meanwhile, only the compounds Carnosic acid and Ursolic acid bind strongly to TNF

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Husnul, Khotimah, Jatmiko Widy, Nur Azizah Dita та ін. "Prediction of drug candidate from Rosmarinus officinalis L to inhibit IL-6R, IL-1R1, and TNF-α: In silico study". World Journal of Advanced Research and Reviews 21, № 2 (2024): 252–60. https://doi.org/10.5281/zenodo.13995362.

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Tooth pain is a manifestation of pulpitis caused by dental caries. Toothache can be treated using eugenol. However, eugenol has several disadvantages, including its toxic effects on fibroblast pulp tissue in a dose-dependent manner. This research assesses the binding affinity of drug candidates, predicting physicochemical properties, pharmacokinetics, drug-likeness, LD50, and toxicity. Molecular docking results show that Rosmarinic acid, Carnosic acid, Carnosol, Ursolic acid can bind strongly to IL-6R and IL-1R1. Meanwhile, only the compounds Carnosic acid and Ursolic acid bind strongly to TNF

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., Bint-e.-Haider, Muhammad Qaiser ., and Hafsa Faizi . "NEW PHENOTHIAZINE DERIVATIVE DESIGNED ACCORDING TO LIPINSKI’S RULE OF FIVE AND ITS VARIANTS." Journal of Applied Pharmacy 5 (April 1, 2013): 34–40. http://dx.doi.org/10.21065/19204159.5.34.

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Sari, Bina Lohita, Euis Julaeha, Dien Puji Rahayu, and Siti Annisa Nur Fitriana. "In-silico TOXICITY PREDICTION OF PHENOLIC COMPOUNDS OF Artemisia annua AS ANTICANCER DRUG CANDIDATE." RASAYAN Journal of Chemistry 17, no. 04 (2024): 1871–77. http://dx.doi.org/10.31788/rjc.2024.1748869.

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Artemisia annua (A. annua) is a yearly plant that belongs to the Asteraceae family, exhibiting diverse biological activities, such as antipyretic and haemostatic, as well as known for its potential in disease prevention and treatment. The plant contains multiple compounds with proven anticancer properties, which have been proven by both preclinical and clinical studies conducted to validate the anticancer activity. As a result, this study was carried out to assess the prediction of mutagenicity, carcinogenicity, hepatotoxicity, and overall toxicity of phenolic compounds in A. annua using in si

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Tran, Linh Thuy Thi, Trong Nhan Le, Duc Viet Ho, et al. "Virtual Screening and in Vitro Evaluation to Identify a Potential Xanthine Oxidase Inhibitor Isolated from Vietnamese Uvaria cordata." Natural Product Communications 17, no. 2 (2022): 1934578X2210803. http://dx.doi.org/10.1177/1934578x221080339.

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Xanthine oxidase (XO) is a potential target for gout disease experiments on animals and humans. Using a molecular docking technique to search for anti-XO compounds from Vietnamese medicinal plants, we discovered that numerous compounds from Uvaria cordata (Dunal) Alston (Annonaceae family) showed this activity. Among these, cordauvarin A exhibited the strongest binding affinity (−8.8 kcal/mol) to XO through a binding interaction with 5 amino acids (eg Gln-1194, Ala-1079, Ser-1080, Met-1038, and Arg-912) of XO protein. Lipinski's rule of five was used to predict the druglikeness of this compoun

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Sahu, Mahadev, Armiya Sultan, and Manas Ranjan Barik. "Molecular docking and high throughput screening of designed potent inhibitor to PTPN11 involved in Peptic Ulcer." South Asian Journal of Experimental Biology 6, no. 4 (2016): 124–30. http://dx.doi.org/10.38150/sajeb.6(4).p124-130.

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In the current study we carried out computational drug designing and dock-ing studies on Tyrosine-protein phosphatase non-receptor type 11 (PTPN11). Scaffold selection was based on the functional properties of PTPN11. Leads were identified based on several physiochemical properties and we created our library with those new molecules that were generated based on Lipinski's rule of five. Further, we carried out high throughput screening on 21 molecules from scaffolds selected. Screening of molecules was based on the criterions such as, TOPKAT (toxicity analysis) and ADMET (absorption, distributi

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Renadi, Sedin, Anindita Tri Kusuma Pratita, Richa Mardianingrum, and Ruswanto Ruswanto. "The Potency of Alkaloid Derivates as Anti-Breast Cancer Candidates: In Silico Study." Jurnal Kimia Valensi 9, no. 1 (2023): 89–108. http://dx.doi.org/10.15408/jkv.v9i1.31481.

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Breast cancer is the most frequent malignancy in women worldwide. One of the target receptors for the treatment of breast cancer are estrogen, progesterone, and HER2 receptors. An alternative treatment using natural ingredients has been developed, one of which is alkaloid compounds. This study aims to determine the activity of alkaloid compounds as anti-breast cancer agents through an in-silico method. Virtual screening (AutoDock Vina), molecular docking (AutoDock Tools), molecular dynamics (Desmond), scanning Lipinski's rule of five, as well as pharmacokinetic and toxicity parameters, were pe

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Rollando, Rollando, Marsha Anggita Amelia, Muhammad Hilmi Afthoni, and Kestrilia Rega Prilianti. "Potential Cytotoxic Activity of Methanol Extract, Ethyl Acetate, and n-Hexane Fraction from Clitoria ternatea L. on MCF-7 Breast Cancer Cell Line and Molecular Docking Study to P53." Journal of Pure and Applied Chemistry Research 12, no. 1 (2023): 7–14. http://dx.doi.org/10.21776/ub.jpacr.2023.012.01.705.

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Breast cancer is a condition where the cells in breast tissue lose control and multiply uncontrollably. In this study, MCF-7 breast cancer cells were tested for cytotoxic activity using the MTT assay and the active compound's interaction with the p53 protein was tested in silico. The most active fraction was found to be the ethyl acetate fraction, with an IC50 value of 1.730 μg/mL and a selectivity index of 2.485. However, the selectivity index was less than 3, and Vero cells showed changes in morphology with the addition of the ethyl acetate fraction. GC-MS was used to identify 19 compounds i

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Ubaida Hussain, Fatima Gillani, Laiba Gull, et al. "Azadirachta Indica Phytoconstituents as Novel Inhibitors for Main Proteases of COVID-19: Molecular Dynamics and Simulation Study." Indus Journal of Bioscience Research 3, no. 1 (2025): 74–84. https://doi.org/10.70749/ijbr.v3i1.449.

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Objective: This study aimed to evaluate the therapeutic potential of Azadirachta indica phytoconstituents as inhibitors of SARS-CoV-2 main protease (Mpro) and papain-like protease (PLpro) using computational approaches. Methods: Twenty phytochemicals were screened using molecular docking with AutoDock Vina to determine binding affinities against Mpro (PDB: 6YB7) and PLpro (PDB: 7LBR). Molecular dynamics simulations were performed using the iMODS server to evaluate protein-ligand complex stability. ADMET analysis using SwissADME assessed pharmacokinetic properties, including gastrointestinal ab

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Wahyuni, Henny Sri, Marianne, Sony Eka Nugraha, Imam Bagus Sumantri, Clara Claudia Jap, and Thomi Baihaki Hijriyan. "Unveiling the anticancer potential of the ethanolic extract from Pometia pinnata: Molecular dynamics targeting CHK1 and cytotoxicity study on MCF-7 cells." Pharmacia 71 (December 9, 2024): 1–15. https://doi.org/10.3897/pharmacia.71.e138556.

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Cancer remains one of the most lethal diseases globally, with CHK1 being a critical pathway frequently altered in cancer progression. This study evaluated the anticancer and cytotoxic properties of the ethanol extract of Matoa (<i>Pometia pinnata</i>) leaves in silico and in vitro. Maceration was conducted to obtain the ethanol extract with physicochemical, pharmacokinetic, and toxicity predictions conducted using Lipinski's Rule of Five, pkCSM, and Pro-Tox II. Molecular docking was performed using Autodock Vina and DOCK6.2, followed by molecular dynamic simulations using GROMACS. Cytotoxicity

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