Computational chemistry

20 Items

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Biflavonoids from Araucaria Genus as Selective PDE4 Inhibitors: Insights from In Silico and In Vitro Studies

Nafisah, Budi Arifin, Setyanto Tri Wahyudi, Uus Saepuloh, Kurniawanti, Silmi Mariya, Purwantiningsih Sugita

10899
DFT Analysis on Electronic Properties, Reactivity and Adsorption Mechanism of Favipiravir/XTiO4H2 (X = Pt, Zr, Zn) Nanocomplexes and their Biological Evaluations

Kamal Khanal, Mohan Bahadur Chhetri, Madan Khanal, Arjun Acharya, Rajesh Maharjan, Kalpana Gyawali, Madhav Prasad Ghimire, Tika Ram Lamichhane

10384
DFT/TDDFT Study of Electronic and Optical Properties of Modified Indigofera Tinctoria Dyes as Solar Cell Sensitizers

Syafri Syafri, Fandi Oktasendra, Nurul Widya, Permono Adi Putro, Harman Amir, Husin Alatas, Faozan Ahmad, Aditya Wibawa Sakti

11890
Efficient Synthesis using One-Pot Method and In Silico Analysis of Pyridazinone Derivatives as Inhibitor for Aldose Reductase Enzymes

Yuni Fatisa, Noval Herfindo, Fadila Aisyah, Hilwan Yuda Teruna, Jasril Jasril, Adel Zamri, Neni Frimayanti

9396
Electrochemistry of Phase-Change Materials in Thermal Energy Storage Systems: A Critical Review of Green Transitions in Built Environments

Soumyajit Koley

8538
Exploration of Antituberculosis Potential of Ni(II) and Zn(II) Serine-Tyrosine Dithiocarbamate Complexes: Synthesis, Characterization, In Silico Profile, and In Vitro Evaluation

Wildan Mubaraq, Indah Raya, Herlina Rasyid, Nunuk Hariani Soekamto, Hasnah Natsir, Djabal Nur Basir, Rizal Irfandi, Bulkis Musa, Erna Mayasari, Wanda Wardyanti, Andi Adillah Nur Syafirah, Desy Kartina, Santi Santi

10800
Exploring Antibacterial Potential of Anhuienoside E from Nigella sativa Linn: A Promising Candidate Against Dental Caries In Vitro and In Silico Studies

Rizal Padilah, Dikdik Kurnia, Tri Mayanti, Denny Nurdin

10615
Identification of Active Compounds from Averrhoa bilimbi L. (Belimbing Wuluh) Flower using LC-MS and Antidiabetic Activity Test using in vitro and in silico Approaches

Diana Widiastuti, Siska Elisahbet Sinaga, Siti Warnasih, Erna Pujiyawati, Supriatno Salam, Wira Eka Putra

6761
Identification of Metabolite Compounds from A Ethanol Extract of Caulerpa racemosa using LC-MS/MS with Inhibitory Activity of Interleukin-1β and Expression Inhibitory Nitric Oxide Synthase Enzyme; In Silico Virtual Screening

Ega Widya Prayogo, Irawati Sholikhah, Suciati, Wiwied Ekasari, Retno Widyowati

8026
Isolation of Biflavonoids from Indonesian Araucaria Cunninghamii Mudie Leaves and Their Activity Against MCF7 Cells and 20S Proteasome

Luthfan Irfana, Dhea Demetri Agusta, Budi Arifin, Setyanto Tri Wahyudi, Suminar Setiati Achmadi, Purwantiningsih Sugita

9198
New AIE+ESIPT β-Naphthol Azine-based Chemosensor of Cu2+ ions, An Experimental and In Silico Analysis

Dessy Eka Putri Romadhon, Rizka Permata, Juliandri, Dadan Sumiarsa, Rani Maharani, Ace Tatang Hidayat, Jamaludin Al-Anshori

11063
Optimized Microencapsulation of Citrus aurantiifolia Peel Extract for Breast Cancer Therapy: In Silico-Supported Approach

Angelica Kurnia Herjandi, Jamaludin Al-Anshori, Euis Julaeha

10929
Quinazolinone Derivatives as Targeting pfDHFR and pfDHODH Inhibitor: In Silico Studies Using Molecular Docking, Molecular Dynamics Simulations, MM-PBSA, and ADMET Analysis

Tendy Oktriawan, Bina Agustin Aulia, Timur Setyawan, Tri Joko Raharjo, Winarto Haryadi, Laurent Commeiras, Muhammad Idham Darussalam Mardjan

11331
Revealing the Anti-Breast Cancer Potential of Essential Oil from Jungga Orange Peel (Citrus jambhiri): Network Pharmacology and In Vitro Studies

Fauzul Husna, Poppy Anjelisa Zaitun Hasibuan, Panal Sitorus, Denny Satria, Syukur Berkat Waruwu, Ema Damayanti, Najihah Binti Hashim

11289
Structural Stability of Vacancy and Substitutional Defects in g-GaN: A First-Principles Study

Malika Fadlliyana, Nurul Fajariah, Pekik Nurwantoro, Harmon Prayogi, Diki Purnawati, Cristina Wulan Oktavina, Ari Dwi Nugraheni, Sholihun Sholihun

8592
Structural, Energetic, and Electronic Properties of H-Interstitial in C-Monovacancy: A First-Principles Density Functional Theory

Nurul Fajariah, Malika Fadlliyanai, Diki Purnawati, Harmon Prayogi, Ari Dwi Nugraheni, Sholihun Sholihun

7657
Synthesis of N,N-Dimethylcyclohexylamine-Hyptolide and Activity Assessment Against Breast Cancer Stem Cells (BCSCs) Using In Vitro and In Silico Approaches

Meiny Suzery, Lulut Tutik Margi Rahayu, Parsaoran Siahaan, Bambang Cahyono

11659
Synthesis, Characterization, Cyclic Voltammetry (CV), Theoretical Molecular Docking against Breast Cancer and Computational Study to Determine the Energy Gap of a Newly Series of Organotillium Compounds Based on N-(4-Benzoylphenyl)–2–Tellerocyanatoacetamide

Ahmed Mohammed Alsanafi, Nuha Hussain Al-Saadawy

10416
Targeting Inflammatory Pathways via Molecular Docking and In vivo Assessment of Prunus amygdalus Stem Bark-Derived Flavonoids and Rutin

Dilovar Karimova, Xilola Burxanova, Izzatullo Khikmatullaev, Nargiza Azimova

11542
Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface

Nur Adlin Sofiya Mohammad Fuad, Lee Sin Ang, Nur Najwa Alyani Mohd Nabil, Norlin Shuhaime

6558

Acceptance Rate:	17 %
Review Time:	30 days
Issue per Year:	12
No. of Volumes:	23
2025 No. of Submissions:	2,886
No. of Published:	366
No. of Country:	39
No. of Scopus Citations:	2,127
2024 Percentile:	59^th (Q2)

Computational chemistry

All Items

Biflavonoids from Araucaria Genus as Selective PDE4 Inhibitors: Insights from In Silico and In Vitro Studies

DFT Analysis on Electronic Properties, Reactivity and Adsorption Mechanism of Favipiravir/XTiO4H2 (X = Pt, Zr, Zn) Nanocomplexes and their Biological Evaluations

DFT/TDDFT Study of Electronic and Optical Properties of Modified Indigofera Tinctoria Dyes as Solar Cell Sensitizers

Efficient Synthesis using One-Pot Method and In Silico Analysis of Pyridazinone Derivatives as Inhibitor for Aldose Reductase Enzymes

Electrochemistry of Phase-Change Materials in Thermal Energy Storage Systems: A Critical Review of Green Transitions in Built Environments

Exploration of Antituberculosis Potential of Ni(II) and Zn(II) Serine-Tyrosine Dithiocarbamate Complexes: Synthesis, Characterization, In Silico Profile, and In Vitro Evaluation

Exploring Antibacterial Potential of Anhuienoside E from Nigella sativa Linn: A Promising Candidate Against Dental Caries In Vitro and In Silico Studies

Identification of Active Compounds from Averrhoa bilimbi L. (Belimbing Wuluh) Flower using LC-MS and Antidiabetic Activity Test using in vitro and in silico Approaches

Identification of Metabolite Compounds from A Ethanol Extract of Caulerpa racemosa using LC-MS/MS with Inhibitory Activity of Interleukin-1β and Expression Inhibitory Nitric Oxide Synthase Enzyme; In Silico Virtual Screening

Isolation of Biflavonoids from Indonesian Araucaria Cunninghamii Mudie Leaves and Their Activity Against MCF7 Cells and 20S Proteasome

New AIE+ESIPT β-Naphthol Azine-based Chemosensor of Cu2+ ions, An Experimental and In Silico Analysis

Optimized Microencapsulation of Citrus aurantiifolia Peel Extract for Breast Cancer Therapy: In Silico-Supported Approach

Quinazolinone Derivatives as Targeting pfDHFR and pfDHODH Inhibitor: In Silico Studies Using Molecular Docking, Molecular Dynamics Simulations, MM-PBSA, and ADMET Analysis

Revealing the Anti-Breast Cancer Potential of Essential Oil from Jungga Orange Peel (Citrus jambhiri): Network Pharmacology and In Vitro Studies

Structural Stability of Vacancy and Substitutional Defects in g-GaN: A First-Principles Study

Structural, Energetic, and Electronic Properties of H-Interstitial in C-Monovacancy: A First-Principles Density Functional Theory

Synthesis of N,N-Dimethylcyclohexylamine-Hyptolide and Activity Assessment Against Breast Cancer Stem Cells (BCSCs) Using In Vitro and In Silico Approaches

Synthesis, Characterization, Cyclic Voltammetry (CV), Theoretical Molecular Docking against Breast Cancer and Computational Study to Determine the Energy Gap of a Newly Series of Organotillium Compounds Based on N-(4-Benzoylphenyl)–2–Tellerocyanatoacetamide

Targeting Inflammatory Pathways via Molecular Docking and In vivo Assessment of Prunus amygdalus Stem Bark-Derived Flavonoids and Rutin

Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface

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