Article
Biochemistry & Molecular Biology
Saman Zare Gheshlaghi, Ebrahim Nakhaei, Ali Ebrahimi, Majid Jafari, Asiyeh Shahraki, Shiva Rezazadeh, Erfan Saberinasab, Alireza Nowroozi, Seyede Samira Hosseini
Summary: Apart from chemical and allopathic drugs, several medicinal plants contain phytochemicals that are potentially useful to counter the COVID-19 pandemic. Withania somnifera (Ashwagandha) can be considered as a candidate against the virus. The study investigates the binding of thirty-nine natural compounds of Ashwagandha to important drug targets for COVID-19 treatment.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Nayim Sepay, Aishwarya Sekar, Umesh C. Halder, Abdullah Alarifi, Mohd Afzal
Summary: Traditional medicines containing natural products have shown potential in fighting against the COVID-19 virus, with certain natural products identified as potential candidates for drug development.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Samir Chtita, Romuald Tematio Fouedjou, Salah Belaidi, Loris Alvine Djoumbissie, Mebarka Ouassaf, Faizan Abul Qais, Mohamed Bakhouch, Mohammed Efendi, Tugba Taskin Tok, Mohammed Bouachrine, Tahar Lakhlifi
Summary: In silico studies were conducted on the metabolites of four Cameroonian medicinal plants to identify potential molecules for fighting against COVID-19. Two compounds, Pycnanthuquinone C and Pycnanthuquinone A, were found to be potential inhibitors against the target protein.
STRUCTURAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay Kumar Vishvakarma, Pallavi Jain, Ajay Kumar, Shallu Sachdeva, Kamlesh Kumari, Prashant Singh
Summary: COVID-19 has had a devastating impact on nations and economies worldwide, and the new OMICRON variant is causing further concern. Researchers are searching for effective molecules to combat the virus, and this study suggests that γ-oryzanol may be a promising option.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Romuald Tematio Fouedjou, Samir Chtita, Mohamed Bakhouch, Salah Belaidi, Mebarka Ouassaf, Loris Alvine Djoumbissie, Leon Azefack Tapondjou, Faizan Abul Qais
Summary: This study conducted in vitro experiments on metabolites of certain Cameroonian medicinal plants from the Asteraceae family in order to identify potential molecules for combating COVID-19. One compound (compound 16) showed promising pharmacokinetic parameters and low toxicity, and its stability and interaction with the viral main protease protein and spike protein were confirmed through molecular dynamics simulation.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biology
Selvakumar Murugesan, Sanjay Kottekad, Inchara Crasta, Sivakumar Sreevathsan, Dandamudi Usharani, Madan Kumar Perumal, Sandeep Narayan Mudliar
Summary: This study aimed to investigate the potential of bioactive compounds from Emblica officinalis, Phyllanthus niruri Linn., and Tinospora cordifolia to inhibit the enzymatic activity of COVID-19 Mpro. In silico results revealed that certain bioactives showed better binding affinities with COVID-19 Mpro, suggesting their potential as promising inhibitors.
COMPUTERS IN BIOLOGY AND MEDICINE
(2021)
Article
Chemistry, Medicinal
Bharat Krushna Khuntia, Vandna Sharma, Sahar Qazi, Soumi Das, Shruti Sharma, Khalid Raza, Gautam Sharma
Summary: This study aimed to evaluate anti-viral activity of phytochemicals derived from Ayurvedic medicinal plants against SARS-CoV-2 drug targets using in silico methods. Molecular docking and dynamics simulations were conducted to identify potential compounds, with acetovanillone and myrtenol showing promising binding affinity. Further studies are needed to validate their efficacy in biological models.
NATURAL PRODUCT COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Bilge Bicak
Summary: The aim of this study is to investigate the molecular structure and interactions of the antihypertensive peptide Val-Trp using molecular mechanical, quantum mechanical, and spectroscopic methods. The peptide's structure was optimized and analyzed, and its interactions with ACE, AT1R, and Renin were studied through molecular docking and molecular dynamics simulation. The ADME analysis provided valuable information about the feasibility of Val-Trp as an antihypertensive drug.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Priya Mondal, Jagadish Natesh, Abdul Ajees Abdul Salam, Saravanamuthu Thiyagarajan, Syed Musthapa Meeran
Summary: This study aimed to evaluate the therapeutic potential of traditional medicinal plants against COVID-19. Using molecular docking and molecular dynamics, researchers found that certain bioactives from these plants exhibited higher binding affinity with critical components of SARS-CoV-2 compared to standard drugs. These bioactives showed low toxicity, high absorption rate, and potent anti-inflammatory and antiviral activities against COVID-19 targets, suggesting that they could be further developed as phytopharmaceuticals for the effective treatment of COVID-19.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Pharmacology & Pharmacy
Xin Yi Lim, Bee Ping Teh, Terence Yew Chin Tan
Summary: Research on treatments and vaccines for COVID-19 is ongoing, with increased interest in herbal remedies driven by desperation within affected communities. While only one herb showed positive antiviral effects, all four herbs demonstrated anti-inflammatory or immunomodulatory effects, warranting further investigation into their roles in cytokine storms and post-infection complications. Quality control and standardization of herbal products is emphasized in face of unprecedented challenges, and ethnomedicine research should be considered for its potential contributions during the pandemic.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Biochemistry & Molecular Biology
K. V. S. Mani Chandrika, V Prathyusha
Summary: In order to combat antimicrobial resistance, a library of 3960 compounds was designed as conformationally rigid analogues to oxiconazole. These compounds exhibited high binding affinity to fungal and bacterial proteins, indicating potential as therapeutic agents. Molecular dynamics simulations further confirmed the stability of protein-ligand complexes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Gozde Yalcin-Ozkat, Ronak H. Ersan, Mahmut Ulger, Seda T. Ulger, Serdar Burmaoglu, Ilkay Yildiz, Oztekin Algul
Summary: The increase in drug-resistant strains of Mycobacterium tuberculosis has driven researchers to seek new drug targets. In this study, the antitubercular activity of benzimidazole derivatives was experimentally determined, and molecular docking studies revealed their interaction with the DprE1 enzyme.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Ayse Unlu, Ummuhan Ozdemir Ozmen, Saliha Alyar, Ali Ozturk, Hamit Alyar, Ayla Balaban Gunduzalp
Summary: In this study, Schiff bases containing dopamine as starting compounds were synthesized and their antimicrobial activities were investigated. One compound, 5NO2-afdop, demonstrated exceptionally high antibacterial activity against Gram-positive bacteria and showed promising antiviral activity against the major protease of SARS-CoV-2. The synthesized compounds exhibited important pharmacological properties and potential as drug candidates.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Lina Eltaib, Abdulrahim A. Alzain
Summary: The new health crises caused by SARS-CoV-2, specifically the omicron variant, have led to a significant increase in cases and deaths worldwide. Efforts have been made to discover inhibitors against SARS-CoV-2, with main protease (M-pro) inhibitors showing promise. This study identified five phytochemicals from medicinal plants in Saudi Arabia that exhibited better docking scores and favorable binding energies against the M-pro omicron variant, making them potential candidates for new hits against SARS-CoV-2.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Luciane B. Silva, Elenilze F. B. Ferreira, Maryam, Jose M. V. Espejo-Roman, Glauber V. Costa, Josiane M. Cruz, Njogu S. Kimani, Josivan Costa, Jose A. H. M. N. Bittencourt, Jorddy Cruz, Joaquin M. Campos, Cleydson B. R. Santos
Summary: Acetylcholinesterase (AChE) enzymes are crucial in the development of Alzheimer's disease (AD). This study identified two promising compounds (ZINC16951574-LMQC2 and ZINC08342556-LMQC5) with potential hAChE activity through virtual screening and molecular docking. These compounds exhibited favorable drug-likeness profile, excellent lipid solubility, high bioavailability, and adequate pharmacokinetics.
Article
Biochemistry & Molecular Biology
Mohammed Hadi Ali Al-Jumaili, Farhan Siddique, Faizan Abul Qais, Heba E. Hashem, Samir Chtita, Abida Rani, Muhammad Uzair, Kahtan A. Almzaien
Summary: This research highlights the potential of flavonoids as chemotherapeutic drugs for cancer treatment. By modifying their structures, the biological activity and anticancer effects of these compounds can be improved. Some compounds showed promising pharmacokinetics properties and potential as inhibitors for the HeLa cell line.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Medicinal
Ossama Daoui, Souad Elkhattabi, Samir Chtita
Summary: In this study, various molecular modeling techniques were used to design new molecules for the treatment of non-small cell lung cancer. The developed models showed excellent statistical results, and eleven new molecules were designed based on predictions derived from the 3D-QSAR model. These new molecules have the potential to be effective agents for NSCLC therapy.
LETTERS IN DRUG DESIGN & DISCOVERY
(2023)
Article
Chemistry, Medicinal
Imad Hammoudan, Samir Chtita, Ossama Daoui, Souad Elkhattabi, Mohamed Bakhouch, Mohamed El Yazidi, Farhan Siddique, Driss Riffi-Temsamani
Summary: This study used DFT and QSAR modeling techniques to conduct in silico investigation on twenty-eight Tacrine-hydroxamate derivatives as a potential treatment for Alzheimer's disease. The data set was divided into a training set and a test set, and multiple models were built and validated. One model with higher accuracy was selected to predict the activity of compounds. The results showed that the total dipole moment, number of rotatable bonds, molecular topology radius, and molecular topology polar surface area influenced the activity of the studied compounds.
LETTERS IN DRUG DESIGN & DISCOVERY
(2023)
Article
Biochemistry & Molecular Biology
Amin Arif, Md Amiruddin Hashmi, Samreen Salam, Hina Younus, Riaz Mahmood
Summary: This study investigates the interaction between bioallethrin and human hemoglobin using in silico and biophysical approaches. The results suggest that bioallethrin forms a stable complex with Hb, leading to loss of Hb function in the body.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Said El Rhabori, Abdellah El Aissouq, Samir Chtita, Fouad Khalil
Summary: In this study, a series of quinoline, isoquinoline, and quinazoline derivatives were investigated for their antimalarial activity against Plasmodium falciparum. By using quantum chemical and molecular mechanics descriptors, QSAR models were constructed and validated. Additionally, molecular docking studies were conducted to identify the key interactions between the compounds and the target receptor. The findings contribute to the design of new antimalarial compounds.
STRUCTURAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Ossama Daoui, Hassan Nour, Oussama Abchir, Souad Elkhattabi, Mohamed Bakhouch, Samir Chtita
Summary: This study investigated the structure-activity relationship of 4-phenoxypyridine derivatives and designed candidate compounds with high inhibition of c-Met enzymatic activity using computer-aided drug design methods. The structural properties and dynamics of these compounds in an aqueous environment were discussed through molecular dynamics simulations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Abdelkbir Errougui, Ayoub Lahmidi, Samir Chtita, Mhammed El Kouali, Mohammed Talbi
Summary: This study investigated the hydration behavior of NaF ion pairs in water at different temperatures using classical molecular dynamics simulations. The results revealed the hydration structures and dynamic properties of the ions.
JOURNAL OF SOLUTION CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Imane Yamari, Oussama Abchir, Hassan Nour, Mhammed El Kouali, Samir Chtita
Summary: This study conducted a quantitative structure-activity relationship analysis on a series of derivatives to evaluate their inhibitory effects on SARS-CoV-2 activity. Molecular descriptors were calculated and reduced through principal component analysis. Molecular models were created using multiple linear regression and validated through various tests. The toxicity and stability of developed compounds were also evaluated. Four molecules showed potential for developing a novel drug to inhibit SARS-CoV-2.
MAIN GROUP CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ossama Daoui, Souad Elkhattabi, Mohamed Bakhouch, Salah Belaidi, Richie R. Bhandare, Afzal B. Shaik, Suraj N. Mali, Samir Chtita
Summary: In this study, the quantitative relationship between the biological inhibitory activity of 40 small molecules against NSCLC cells and their topological, physicochemical, and electronic properties was investigated using MLR-QSAR and ANN-QSAR modeling techniques. Screening methods based on QSAR modeling with DFT computations, in silico ADME-Tox modeling, and molecular docking with MEP and MM-GBSA computations were used to identify compound 6d as the optimal scaffold for drug design. Computer-aided modeling allowed the design, optimization, and screening of a new class of cyclohexane-1,3-dione-based small molecules as potential c-Met inhibitors against NSCLC cell growth, leading to the identification of nine lead compounds for NSCLC therapy.
Article
Biotechnology & Applied Microbiology
Mohammed Bouhadi, Ossama Daoui, Houda El Hajjouji, Souad Elkhattabi, Samir Chtita, M'hammed El Kouali, Mohammed Talbi, Hassan Fougrach
Summary: Previous studies have shown that Cr(VI) enters root cells through membrane transporters similar to sulfate. The objective of this study is to investigate the interaction between sulfate and Cr(VI). Results showed that the addition of MgSO4 improved various factors and alleviated the damage caused by Cr(VI) to plants.
BIOCATALYSIS AND AGRICULTURAL BIOTECHNOLOGY
(2023)
Article
Plant Sciences
Mohammed Bouhadi, Ossama Daoui, Houda El Hajjouji, Souad Elkhattabi, Samir Chtita, M. 'hammed El Kouali, Mohammed Talbi, Hassan Fougrach
Summary: Recent studies have shown that Cr utilizes phosphate transporters to enter cells. This study aims to investigate the interaction between dichromate and inorganic phosphate (Pi) in Vicia faba L plants. The results showed that K2Cr2O7 negatively affects morpho-physiological parameters and generates oxidative damage, but the addition of Pi improves the growth of Vicia faba L and reduces Cr (VI) bioaccumulation. Molecular docking analysis suggests a strong relationship between dichromate uptake and the Pi-transporter.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Rabia Basri, Saeed Ullah, Ajmal Khan, Suraj N. Mali, Oussama Abchir, Samir Chtita, Ahmed El-Gokha, Parham Taslimi, Ammena Y. Binsaleh, Attalla F. El-kott, Ahmed Al-Harrasi, Zahid Shafiq
Summary: In this study, the synthesis, alpha-glucosidase inhibition, structure activity relationship, pharmacokinetics, and docking analysis of novel chromone-based thiosemicarbazones were reported. The derivatives exhibited potent activity against alpha-glucosidase, with certain compounds showing higher inhibitory activity than the standard acarbose. Moreover, a statistically significant 2D-QSAR model was developed for further design of potent thiosemicarbazones as alpha-glucosidase inhibitors.
BIOORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Hassan Nour, Md Amiruddin Hashmi, Salah Belaidi, Abdelkbir Errougui, Mhammed El Kouali, Mohammed Talbi, Samir Chtita
Summary: Cholinesterase inhibitors show promise in symptomatic treatment of Alzheimer's disease. A quantitative structure activity relationship (QSAR) model was developed to relate the anti-acetylcholinesterase activity of Liquiritigenin derivatives to their molecular descriptors. The model demonstrated high predictive power and identified specific molecular features governing the activity. New derivatives were designed based on these findings, and further analysis through molecular docking and dynamics supported their potential as anti-Alzheimer drug candidates.
Article
Chemistry, Multidisciplinary
Oussama Abchir, Imane Yamari, Hassan Nour, Ossama Daoui, Souad Elkhattabi, Abdelkbir Errougui, Samir Chtita
Summary: Current treatments for diabetes are ineffective, leading researchers to develop novel drugs to block the enzyme alpha-amylase. Previous studies on molecules from medicinal plants have been conducted to determine their biological activity. In this research, phytoconstituents from Moroccan plants used in traditional medicine were studied for their potential to treat local illnesses. Molecular docking and ADMET analysis identified two drugs with strong binding affinity that may be used as potential alpha-amylase inhibitors when taken orally. Molecular dynamics analysis and MMGBSA calculation validated the stability of the created complexes.
Article
Multidisciplinary Sciences
Samia Boudergua, Salah Belaidi, Muneerah Mogren Almogren, Aouda Bounif, Mohamed Bakhouch, Samir Chtita
Summary: Flavonoids have high antioxidant activity and understanding their structure-activity relationships is crucial for optimizing their properties and designing new derivatives. This study analyzed 31 flavonoids with known biological activity using QSAR methods and developed QSAR models correlating molecular descriptors with activity values.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2023)